5,10-Dihydro-11H-dibenzo(b,e)(1,4)diazepin-11-one

HCID 201327

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Basic information

CAS: 5814-41-5
Standard SMILES: O=C1Nc2ccccc2Nc2ccccc21
InChIKey: KVVFXAAMMFTLGN-UHFFFAOYSA-N
Molecular formula: C13H10N2O
Average molar mass: 210.23 g/mol
Monoisotopic mass: 210.07931294

Overview

structure in first source

Names & identifiers

Preferred name: 5,10-Dihydro-11H-dibenzo(b,e)(1,4)diazepin-11-one
IUPAC: 5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
English name: 5,10-Dihydro-dibenzo[b,e][1,4]diazepin-11-one
Molecular formula: C13H10N2O
Molecular weight: 210.23

Names & synonyms

5814-41-55,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one11H-Dibenzo(b,e)(1,4)diazepin-11-one, 5,10-dihydro-5,10-Dihydro-11H-dibenzo(b,e)(1,4)diazepin-11-one11H-DIBENZO[B,E][1,4]DIAZEPIN-11-ONE, 5,10-DIHYDRO-DTXSID60206884RefChem:912898DTXCID901293755,11-dihydrobenzo[b][1,4]benzodiazepin-6-one5H-dibenzo[b,e][1,4]diazepin-11(10H)-one5,10-DIHYDRO-DIBENZO[B,E][1,4]DIAZEPIN-11-ONEMFCD00207517

Show more names

MS-0956ZINC03126818Clozapine Impurity 15e)(1,4)diazepin-11-one,5,10-dihydro-11h-dibenzo(

10,11-Dihydro-5H-dibenzo[b,e][1,4]diazepin-11-one; 5,11-Dihydro-10H-dibenz[b,e][1,4]diazepine-11-one; 5H-Dibenzo[b,e][1,4]diazepin-11(10H)-oneBRN 0173563Kinome_1673Oprea1_619891MLS001195507orb3181424SCHEMBL1368292SCHEMBL2203198

Database identifiers

CAS: 5814-41-5
PubChem CID: 201327
DTXSID: DTXSID60206884
ChEMBL: CHEMBL1727312
Nikkaji: J1.626.415F

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 41.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 16
Formal charge: 0
Complexity: 279

Experimental & physicochemical properties

Solubility20.9 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 122 · 122-124 °C(Solv: ligroine (8032-32-4))
Boiling point: 312.2 · 312.2±12.0 °C(Predicted)
Density: 1.219 · 1.219±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 12.38 · 12.38±0.20(Predicted)
Appearance: Light green to green yellow Solid
EWG's Food Scores: 1 · 1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338