Basic information
- CAS
2069250-01-5- Standard SMILES
COc1cc2c(cc1OCc1cc(N)cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)c1)N=C[C@@H]1Cc3ccccc3N1C2=O- InChIKey
MPZZBNVMDYKZRF-KYJUHHDHSA-N- Molecular formula
- C42H37N5O6
- Average molar mass
- 707.8 g/mol
- Monoisotopic mass
- 707.27438392
Names & identifiers
- Preferred name
- Rfz57U5fje
- IUPAC
- (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-aminophenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
- English name
- 6H-Indolo[2,1-c][1,4]benzodiazepin-6-one, 9-[[3-amino-5-[[[(12aS)-12a,13-dihydro-8-methoxy-6-oxo-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]methyl]phenyl]methoxy]-11,12,12a,13-tetrahydro-8-methoxy-, (12aS)-
- Molecular formula
- C42H37N5O6
- Molecular weight
- 707.77
Names & synonyms
FGN8492069250-01-5FGN-849RFZ57U5FJEIGN 1BUNII-RFZ57U5FJE6H-Indolo(2,1-C)(1,4)benzodiazepin-6-one, 9-((3-amino-5-((((12aS)-12a,13-dihydro-8-methoxy-6-oxo-6H-indolo(2,1-C)(1,4)benzodiazepin-9-yl)oxy)methyl)phenyl)methoxy)-11,12,12a,13-tetrahydro-8-methoxy-, (12aS)-(S)-9-((3-Amino-5-((((S)-8-methoxy-6-oxo-11,12,12a,13-tetrahydro-6H-benzo[5,6][1,4]diazepino[1,2-a]indol-9-yl)oxy)methyl)benzyl)oxy)-8-methoxy-12a,13-dihydro-6H-benzo[5,6][1,4]diazepino[1,2-a]indol-6-one6H-Indolo[2,1-c][1,4]benzodiazepin-6-one, 9-[[3-amino-5-[[[(12aS)-12a,13-dihydro-8-methoxy-6-oxo-6H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]methyl]phenyl]methoxy]-11,12,12a,13-tetrahydro-8-methoxy-, (12aS)-orb1691286SCHEMBL18407602SCHEMBL29626449
Show more names
SCHEMBL31528464EX-A9902AKOS040757238DA-53185HY-145366CS-0371840T39470
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 128 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,350
Physicochemical properties
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- pka
- 3.85 · 3.85±0.10(Predicted)
- FDA UNII
- 57 U5FJE · RFZ57U5FJE
Chemistry & industry
Suppliers2 total
南通全益生物科技有限公司0513-66337626 18051384581 · [email protected]
德州朗维医药科技有限公司13761310616 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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