6-(2-chloro-6-fluorophenyl)-3,9-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C21H20ClFN2O — CID 45272451

IUPAC6-(2-chloro-6-fluorophenyl)-3,9-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)NC(c1c(F)cccc1Cl)C1=C(CC(C)CC1=O)N2
InChIInChI=1S/C21H20ClFN2O/c1-11-6-7-15-16(8-11)25-21(19-13(22)4-3-5-14(19)23)20-17(24-15)9-12(2)10-18(20)26/h3-8,12,21,24-25H,9-10H2,1-2H3
InChIKeySAUARPVLHFQDKM-UHFFFAOYSA-N
MW370.86 g/mol
LogP5.62
Rot. Bonds1

About 6-(2-chloro-6-fluorophenyl)-3,9-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-(2-chloro-6-fluorophenyl)-3,9-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 45272451) has the molecular formula C21H20ClFN2O and a molecular weight of 370.86 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-3,9-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-3,9-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID45272451
Molecular FormulaC21H20ClFN2O
Molecular Weight370.86 g/mol
Exact Mass370.12
IUPAC Name6-(2-chloro-6-fluorophenyl)-3,9-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)NC(c1c(F)cccc1Cl)C1=C(CC(C)CC1=O)N2
InChIInChI=1S/C21H20ClFN2O/c1-11-6-7-15-16(8-11)25-21(19-13(22)4-3-5-14(19)23)20-17(24-15)9-12(2)10-18(20)26/h3-8,12,21,24-25H,9-10H2,1-2H3
InChIKeySAUARPVLHFQDKM-UHFFFAOYSA-N
XLogP5.62
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.86
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-(2-chloro-6-fluorophenyl)-3,9-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

6-(2,6-difluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 45272445
(6S)-6-(2,6-dichlorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 40530158
(6R)-6-(2-chloro-6-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 713510
6-(2-chloro-6-fluorophenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3681858
(6R,9R)-9-(2-chloro-6-fluorophenyl)-6-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40822578
methyl (6S,8R,9S)-6-(2-chloro-6-fluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 11881663
(6S,9R)-6-(2-chloro-6-fluorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40842299
(6S,9R)-9-methyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1257195
(6R)-6-(4-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 26779134
6-(2,6-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062250
9-(4-chlorophenyl)-6-(3-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061417
(6R,9S)-6-(2,6-difluorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140268

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-3,9-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-3,9-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 45272451) is 6-(2-chloro-6-fluorophenyl)-3,9-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-3,9-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-3,9-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1ccc2c(c1)NC(c1c(F)cccc1Cl)C1=C(CC(C)CC1=O)N2.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-3,9-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is SAUARPVLHFQDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O/c1-11-6-7-15-16(8-11)25-21(19-13(22)4-3-5-14(19)23)20-17(24-15)9-12(2)10-18(20)26/h3-8,12,21,24-25H,9-10H2,1-2H3.
What are the key properties of 6-(2-chloro-6-fluorophenyl)-3,9-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(2-chloro-6-fluorophenyl)-3,9-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 370.86 g/mol, XLogP of 5.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-3,9-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 45272451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).