(6S)-2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C23H25N3O3 — CID 6985068

IUPAC(6S)-2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1cc2c(cc1C)N[C@H](c1cccc([N+](=O)[O-])c1)C1C(=O)CC(C)(C)CC1=N2
InChIInChI=1S/C23H25N3O3/c1-13-8-17-18(9-14(13)2)25-22(15-6-5-7-16(10-15)26(28)29)21-19(24-17)11-23(3,4)12-20(21)27/h5-10,21-22,25H,11-12H2,1-4H3/t21?,22-/m1/s1
InChIKeyRZTCQWLSHGGWQL-FOIFJWKZSA-N
MW391.47 g/mol
LogP5.46
Rot. Bonds2

About (6S)-2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

(6S)-2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 6985068) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (6S)-2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID6985068
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(6S)-2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1cc2c(cc1C)N[C@H](c1cccc([N+](=O)[O-])c1)C1C(=O)CC(C)(C)CC1=N2
InChIInChI=1S/C23H25N3O3/c1-13-8-17-18(9-14(13)2)25-22(15-6-5-7-16(10-15)26(28)29)21-19(24-17)11-23(3,4)12-20(21)27/h5-10,21-22,25H,11-12H2,1-4H3/t21?,22-/m1/s1
InChIKeyRZTCQWLSHGGWQL-FOIFJWKZSA-N
XLogP5.46
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.46
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

9,9-dimethyl-12-(3-nitrophenyl)-8,10,11a,12-tetrahydrobenzo[a]acridin-11-one
CID 91314317
2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3791553
6,7-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-quinolin-2-one
CID 2916903
(6S)-6-(furan-2-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6937678
4-(4-hydroxyphenyl)-7,7-dimethyl-4,4a,6,8-tetrahydro-3H-quinazoline-2,5-dione
CID 90915823
ethyl 2-(2-azidoethoxymethyl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91191572
9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 44657388
(2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 98152747
2-[(10R)-7,7-dimethyl-9,11-dioxo-6,8,9a,10-tetrahydroindeno[1,2-b]quinolin-10-yl]-4-nitrophenolate
CID 6968010
5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 2881346
6,6-dimethyl-3-(3-nitrophenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 91755890
5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 143152794

Frequently Asked Questions

What is the IUPAC name of (6S)-2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 6985068) is (6S)-2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is Cc1cc2c(cc1C)N[C@H](c1cccc([N+](=O)[O-])c1)C1C(=O)CC(C)(C)CC1=N2.
What is the InChIKey of (6S)-2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is RZTCQWLSHGGWQL-FOIFJWKZSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-13-8-17-18(9-14(13)2)25-22(15-6-5-7-16(10-15)26(28)29)21-19(24-17)11-23(3,4)12-20(21)27/h5-10,21-22,25H,11-12H2,1-4H3/t21?,22-/m1/s1.
What are the key properties of (6S)-2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
(6S)-2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 391.47 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 6985068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).