Lixivaptan

HCID 172997

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Basic information

CAS: 168079-32-1
Standard SMILES: Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1
InChIKey: PPHTXRNHTVLQED-UHFFFAOYSA-N
Molecular formula: C27H21ClFN3O2
Average molar mass: 473.9 g/mol
Monoisotopic mass: 473.13063281

Names & identifiers

Preferred name: Lixivaptan
IUPAC: N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide
English name: LIXIVAPTAN
Molecular formula: C27H21ClFN3O2
Molecular weight: 473.93

Names & synonyms

Lixivaptan168079-32-1VPA-985WAY-VPA-985LixarVPA985CRTX-080N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamideCRTX080WAY VPA-985CRTX 0808F5X4B082E

Show more names

CS-780N-(3-Chloro-4-(10,11-dihydro-5H-benzo[e]pyrrolo[1,2-a][1,4]diazepine-10-carbonyl)phenyl)-5-fluoro-2-methylbenzamideVPA 985Lixivaptan (VPA-985)LIXIVAPTAN, 10 mM in DMSOLIXIVAPTAN (VPA 985)N-[3-Chloro-4-(5H-pyrrolo[2,1-c][1,4]benzodiazepin-10(11H)-ylcarbonyl)phenyl]-5-fluoro-2-methylbenzamideN-[3-Chloro-4-(5H-pyrrolo[2,1-c][1,4]benzodiazepine-10(11H)-ylcarbonyl)phenyl]-5-fluoro-2-methylbenzamideBenzaMide,N-[3-chloro-4-(5H-pyrrolo[2,1-c][1,4]benzodiazepin-10(11H)-ylcarbonyl)phenyl]-5-fluoro-2-Methyl-

DTXSID00168472Benzamide, N-[3-chloro-4-(5H-pyrrolo[2,1-c][1,4]benzodiazepin-10(11H)-ylcarbonyl)phenyl]-5-fluoro-2-methyl-Benzamide, N-(3-chloro-4-(5H-pyrrolo(2,1-c)(1,4)benzodiazepin-10(11H)-ylcarbonyl)phenyl)-5-fluoro-2-methyl-5-fluoro-2-methyl-N-(4-(5H-pyrrolo(2,1-c)-(1,4)benzodiazepin-10-(11H)-ylcarbonyl)-3-chlorophenyl)benzamideN-4-(3-chloro-4-(5H-pyrrolo(2,1-C)(1,4)benzodiazepin-10(11H)-ylcarbonyl)phenyl)-5-fluoro-2-methylbenzamidelixivaptanumN-(3-chloro-4-(6,11-dihydropyrrolo(2,1-c)(1,4)benzodiazepine-5-carbonyl)phenyl)-5-fluoro-2-methylbenzamideRefChem:800001

Database identifiers

CAS: 168079-32-1
PubChem CID: 172997
DTXSID: DTXSID00168472
ChEMBL: CHEMBL49429
UNII: 8F5X4B082E
EC Number: 605-500-8
Nikkaji: J997.982D

Properties

Computed structural properties

XLogP: 4.8
Topological polar surface area: 54.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 34
Formal charge: 0
Complexity: 753

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

Physicochemical properties

Melting point: 114 °C · >114°C (dec.)
Boiling point: 626.5 · 626.5±55.0 °C(Predicted)
Density: 1.32 · 1.32
storage temp.: Sealed in dry,Room Temperature
solubility: 20 mg/mL, · DMSO: soluble20mg/mL, clear
pka: 11.86 · 11.86±0.70(Predicted)
form: powder
color: white to beige
InChI: InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33)
InChIKey: PPHTXRNHTVLQED-UHFFFAOYSA-N
SMILES: C(NC1=CC=C(C(N2C3=CC=CC=C3CN3C=CC=C3C2)=O)C(Cl)=C1)(=O)C1=CC(F)=CC=C1C
FDA UNII: 8 F5X4B082E · 8F5X4B082E
UNSPSC Code: 51111800 · 51111800
NACRES: 77 · NA.77
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501
WGK Germany: 3 · 3