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

C23H19N3O4 — CID 1370667

IUPAC(6S,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2cccc([N+](=O)[O-])c2)CC2=C1[C@@H](c1ccco1)Nc1ccccc1N2
InChIInChI=1S/C23H19N3O4/c27-20-13-15(14-5-3-6-16(11-14)26(28)29)12-19-22(20)23(21-9-4-10-30-21)25-18-8-2-1-7-17(18)24-19/h1-11,15,23-25H,12-13H2/t15-,23+/m0/s1
InChIKeyOVHOKPCVQMYTMJ-NPMXOYFQSA-N
MW401.42 g/mol
LogP5.17
Rot. Bonds3

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

(6S,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1370667) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is (6S,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID1370667
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name(6S,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2cccc([N+](=O)[O-])c2)CC2=C1[C@@H](c1ccco1)Nc1ccccc1N2
InChIInChI=1S/C23H19N3O4/c27-20-13-15(14-5-3-6-16(11-14)26(28)29)12-19-22(20)23(21-9-4-10-30-21)25-18-8-2-1-7-17(18)24-19/h1-11,15,23-25H,12-13H2/t15-,23+/m0/s1
InChIKeyOVHOKPCVQMYTMJ-NPMXOYFQSA-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'}

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Related Compounds

(6S,9R)-9-(furan-2-yl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40564606
(6R,9R)-6-(furan-2-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7437687
(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)-9-(4-methylphenyl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1299867
9-(4-fluorophenyl)-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064258
9-(3,4-dimethoxyphenyl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3256324
(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)-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,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
9-[4-(dimethylamino)phenyl]-6-(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 6499276
(6S,9R)-6-(furan-2-yl)-3-methyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1369761
6-(2-chloro-5-nitrophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2884999

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1370667) is (6S,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1C[C@@H](c2cccc([N+](=O)[O-])c2)CC2=C1[C@@H](c1ccco1)Nc1ccccc1N2.
What is the InChIKey of (6S,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is OVHOKPCVQMYTMJ-NPMXOYFQSA-N. The full InChI is InChI=1S/C23H19N3O4/c27-20-13-15(14-5-3-6-16(11-14)26(28)29)12-19-22(20)23(21-9-4-10-30-21)25-18-8-2-1-7-17(18)24-19/h1-11,15,23-25H,12-13H2/t15-,23+/m0/s1.
What are the key properties of (6S,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S,9S)-6-(furan-2-yl)-9-(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,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1370667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).