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

C24H25N3O4 — CID 1220801

IUPAC(6S)-9,9-dimethyl-6-(3-nitrophenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H25N3O4/c1-4-21(29)26-19-11-6-5-10-17(19)25-18-13-24(2,3)14-20(28)22(18)23(26)15-8-7-9-16(12-15)27(30)31/h5-12,23,25H,4,13-14H2,1-3H3/t23-/m0/s1
InChIKeyARGQGLBWBZQVBB-QHCPKHFHSA-N
MW419.48 g/mol
LogP5.15
Rot. Bonds3

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

(6S)-9,9-dimethyl-6-(3-nitrophenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1220801) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is (6S)-9,9-dimethyl-6-(3-nitrophenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-9,9-dimethyl-6-(3-nitrophenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID1220801
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name(6S)-9,9-dimethyl-6-(3-nitrophenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H25N3O4/c1-4-21(29)26-19-11-6-5-10-17(19)25-18-13-24(2,3)14-20(28)22(18)23(26)15-8-7-9-16(12-15)27(30)31/h5-12,23,25H,4,13-14H2,1-3H3/t23-/m0/s1
InChIKeyARGQGLBWBZQVBB-QHCPKHFHSA-N
XLogP5.15
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.15
H-Bond Donors ≤ 51
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'}

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Related Compounds

(6R)-9,9-dimethyl-6-(3-nitrophenyl)-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1114784
(6S)-9,9-dimethyl-6-phenyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 92733000
(6S)-9,9-dimethyl-6-[5-(3-nitrophenyl)furan-2-yl]-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1008945
(6R)-9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide
CID 1350769
(6S)-6-(3-butoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41033455
(6R,9R)-6-(4-methylphenyl)-9-(3-nitrophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1420929
(6R,9S)-6-(4-methylphenyl)-9-(3-nitrophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1420931
6-(4-methylphenyl)-9-(3-nitrophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3441429
(6S)-9,9-dimethyl-5-propanoyl-6-pyridin-3-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1117907
5-acetyl-2-benzoyl-9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3133576
6-[4-(diethylamino)phenyl]-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2870671
(6R)-9,9-dimethyl-5-propanoyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1117894

Frequently Asked Questions

What is the IUPAC name of (6S)-9,9-dimethyl-6-(3-nitrophenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-9,9-dimethyl-6-(3-nitrophenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1220801) is (6S)-9,9-dimethyl-6-(3-nitrophenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-9,9-dimethyl-6-(3-nitrophenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-9,9-dimethyl-6-(3-nitrophenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (6S)-9,9-dimethyl-6-(3-nitrophenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ARGQGLBWBZQVBB-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-4-21(29)26-19-11-6-5-10-17(19)25-18-13-24(2,3)14-20(28)22(18)23(26)15-8-7-9-16(12-15)27(30)31/h5-12,23,25H,4,13-14H2,1-3H3/t23-/m0/s1.
What are the key properties of (6S)-9,9-dimethyl-6-(3-nitrophenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S)-9,9-dimethyl-6-(3-nitrophenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 419.48 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-9,9-dimethyl-6-(3-nitrophenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1220801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).