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

C19H17N3O3 — CID 713102

IUPAC(6S)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1N2
InChIInChI=1S/C19H17N3O3/c23-17-10-4-9-16-18(17)19(12-5-3-6-13(11-12)22(24)25)21-15-8-2-1-7-14(15)20-16/h1-3,5-8,11,19-21H,4,9-10H2/t19-/m0/s1
InChIKeyYRROALCVPAGLLZ-IBGZPJMESA-N
MW335.36 g/mol
LogP4.18
Rot. Bonds2

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

(6S)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 713102) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is (6S)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID713102
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name(6S)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1N2
InChIInChI=1S/C19H17N3O3/c23-17-10-4-9-16-18(17)19(12-5-3-6-13(11-12)22(24)25)21-15-8-2-1-7-14(15)20-16/h1-3,5-8,11,19-21H,4,9-10H2/t19-/m0/s1
InChIKeyYRROALCVPAGLLZ-IBGZPJMESA-N
XLogP4.18
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 44657388
(6R,9R)-9-(4-methylphenyl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1299867
(6S,9R)-9-(furan-2-yl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40564606
9-(3,4-dimethoxyphenyl)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3256324
2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3791553
(6S,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1370667
6-(6-nitro-1,3-benzodioxol-5-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2896907
5-(3-nitrophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 21237263
cyclopentyl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3839222
5-(3-nitrophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 51045352
(6S)-2-benzoyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1126018
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)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 713102) is (6S)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1N2.
What is the InChIKey of (6S)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is YRROALCVPAGLLZ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17N3O3/c23-17-10-4-9-16-18(17)19(12-5-3-6-13(11-12)22(24)25)21-15-8-2-1-7-14(15)20-16/h1-3,5-8,11,19-21H,4,9-10H2/t19-/m0/s1.
What are the key properties of (6S)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 335.36 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 713102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).