(6S,9R)-9-(furan-2-yl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C23H19N3O4 — CID 40564606

IUPAC(6S,9R)-9-(furan-2-yl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@H](c2ccco2)CC2=C1[C@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1N2
InChIInChI=1S/C23H19N3O4/c27-20-13-15(21-9-4-10-30-21)12-19-22(20)23(14-5-3-6-16(11-14)26(28)29)25-18-8-2-1-7-17(18)24-19/h1-11,15,23-25H,12-13H2/t15-,23+/m1/s1
InChIKeyDKSHKRQIPLTVGH-CMJOXMDJSA-N
MW401.42 g/mol
LogP5.17
Rot. Bonds3

About (6S,9R)-9-(furan-2-yl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6S,9R)-9-(furan-2-yl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 40564606) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is (6S,9R)-9-(furan-2-yl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9R)-9-(furan-2-yl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID40564606
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name(6S,9R)-9-(furan-2-yl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@H](c2ccco2)CC2=C1[C@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1N2
InChIInChI=1S/C23H19N3O4/c27-20-13-15(21-9-4-10-30-21)12-19-22(20)23(14-5-3-6-16(11-14)26(28)29)25-18-8-2-1-7-17(18)24-19/h1-11,15,23-25H,12-13H2/t15-,23+/m1/s1
InChIKeyDKSHKRQIPLTVGH-CMJOXMDJSA-N
XLogP5.17
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.42
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6S,9R)-9-(furan-2-yl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1370667
(6R,9R)-9-(4-methylphenyl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1299867
(6R,9R)-6,9-bis(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 743140
(6R,9R)-5-benzoyl-9-(furan-2-yl)-6-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1013066
9-(3,4-dimethoxyphenyl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3256324
(6S)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 713102
(6R,9R)-5-benzoyl-6-(furan-2-yl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1019004
(6S,9S)-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41301138
9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 44657388
(6R,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1018897
(6S,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1018896
(6R,9R)-6-(furan-2-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7437687

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-9-(furan-2-yl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9R)-9-(furan-2-yl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 40564606) is (6S,9R)-9-(furan-2-yl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9R)-9-(furan-2-yl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9R)-9-(furan-2-yl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1N2.
What is the InChIKey of (6S,9R)-9-(furan-2-yl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is DKSHKRQIPLTVGH-CMJOXMDJSA-N. The full InChI is InChI=1S/C23H19N3O4/c27-20-13-15(21-9-4-10-30-21)12-19-22(20)23(14-5-3-6-16(11-14)26(28)29)25-18-8-2-1-7-17(18)24-19/h1-11,15,23-25H,12-13H2/t15-,23+/m1/s1.
What are the key properties of (6S,9R)-9-(furan-2-yl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S,9R)-9-(furan-2-yl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 401.42 g/mol, XLogP of 5.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-9-(furan-2-yl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 40564606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).