(6R,6aS,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C23H19ClN2O2 — CID 7013554

IUPAC(6R,6aS,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2ccco2)CC2=Nc3ccccc3N[C@@H](c3ccc(Cl)cc3)[C@H]12
InChIInChI=1S/C23H19ClN2O2/c24-16-9-7-14(8-10-16)23-22-19(25-17-4-1-2-5-18(17)26-23)12-15(13-20(22)27)21-6-3-11-28-21/h1-11,15,22-23,26H,12-13H2/t15-,22-,23-/m0/s1
InChIKeyJDVGBIGVWKTJQO-MPMWTEJESA-N
MW390.87 g/mol
LogP5.94
Rot. Bonds2

About (6R,6aS,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6R,6aS,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 7013554) has the molecular formula C23H19ClN2O2 and a molecular weight of 390.87 g/mol. Its IUPAC name is (6R,6aS,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,6aS,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID7013554
Molecular FormulaC23H19ClN2O2
Molecular Weight390.87 g/mol
Exact Mass390.11
IUPAC Name(6R,6aS,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2ccco2)CC2=Nc3ccccc3N[C@@H](c3ccc(Cl)cc3)[C@H]12
InChIInChI=1S/C23H19ClN2O2/c24-16-9-7-14(8-10-16)23-22-19(25-17-4-1-2-5-18(17)26-23)12-15(13-20(22)27)21-6-3-11-28-21/h1-11,15,22-23,26H,12-13H2/t15-,22-,23-/m0/s1
InChIKeyJDVGBIGVWKTJQO-MPMWTEJESA-N
XLogP5.94
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.87
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6R,6aS,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6R,9R)-6,9-bis(4-methylphenyl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7460799
(6S)-6-(furan-2-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6937678
(6S,9S)-9-(4-methylphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 6965960
9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 123522469
6-(furan-2-yl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5226553
9-(4-methoxyphenyl)-6-[4-(2,4,5-trimethylheptan-2-yl)phenyl]-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 123426191
(4S,4aS,7R)-4-(furan-2-yl)-7-phenyl-1,3,4,4a,6,7-hexahydroquinazoline-2,5-dione
CID 2036190
(6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6962550
(6S,9R)-6-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-9-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40990464
(6R,9R)-5-acetyl-6-(4-chlorophenyl)-9-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1080921
(2R)-2-(4-chlorophenyl)-4-[(Z)-2-(4-chlorophenyl)ethenyl]-2,3-dihydro-1H-1,5-benzodiazepine
CID 7338116
(6S,9R)-6-(4-chlorophenyl)-N-cyclohexyl-9-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 40990466

Frequently Asked Questions

What is the IUPAC name of (6R,6aS,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,6aS,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 7013554) is (6R,6aS,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,6aS,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,6aS,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1C[C@@H](c2ccco2)CC2=Nc3ccccc3N[C@@H](c3ccc(Cl)cc3)[C@H]12.
What is the InChIKey of (6R,6aS,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is JDVGBIGVWKTJQO-MPMWTEJESA-N. The full InChI is InChI=1S/C23H19ClN2O2/c24-16-9-7-14(8-10-16)23-22-19(25-17-4-1-2-5-18(17)26-23)12-15(13-20(22)27)21-6-3-11-28-21/h1-11,15,22-23,26H,12-13H2/t15-,22-,23-/m0/s1.
What are the key properties of (6R,6aS,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R,6aS,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 390.87 g/mol, XLogP of 5.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aS,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7013554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).