(6S)-2,3-dichloro-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C21H19Cl2N3O3 — CID 102130649

IUPAC(6S)-2,3-dichloro-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1cc(Cl)c(Cl)cc1N[C@H]2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19Cl2N3O3/c1-21(2)9-17-19(18(27)10-21)20(11-3-5-12(6-4-11)26(28)29)25-16-8-14(23)13(22)7-15(16)24-17/h3-8,20,24-25H,9-10H2,1-2H3/t20-/m0/s1
InChIKeyJCCOYNGFHCMHSA-FQEVSTJZSA-N
MW432.31 g/mol
LogP6.12
Rot. Bonds2

About (6S)-2,3-dichloro-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

(6S)-2,3-dichloro-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 102130649) has the molecular formula C21H19Cl2N3O3 and a molecular weight of 432.31 g/mol. Its IUPAC name is (6S)-2,3-dichloro-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-2,3-dichloro-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID102130649
Molecular FormulaC21H19Cl2N3O3
Molecular Weight432.31 g/mol
Exact Mass431.08
IUPAC Name(6S)-2,3-dichloro-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1cc(Cl)c(Cl)cc1N[C@H]2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19Cl2N3O3/c1-21(2)9-17-19(18(27)10-21)20(11-3-5-12(6-4-11)26(28)29)25-16-8-14(23)13(22)7-15(16)24-17/h3-8,20,24-25H,9-10H2,1-2H3/t20-/m0/s1
InChIKeyJCCOYNGFHCMHSA-FQEVSTJZSA-N
XLogP6.12
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.31
LogP ≤ 56.12
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'}

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Related Compounds

(6R)-2-benzoyl-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 42564119
2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3791553
(6S)-2,3,9,9-tetramethyl-6-(4-methyl-3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 7349609
2,3-dichloro-9,9-dimethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 170908421
9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 44657388
6-(4-methoxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3149368
(6R)-6-(4-hydroxy-3-nitrophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 29383135
(6R)-6-(4-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 26779134
(6R)-6-(2-hydroxy-5-nitrophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1290512
(6S)-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 667861
6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;ethanol
CID 75176321
8,8-dimethyl-5-(3-nitrophenyl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135715252

Frequently Asked Questions

What is the IUPAC name of (6S)-2,3-dichloro-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-2,3-dichloro-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 102130649) is (6S)-2,3-dichloro-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-2,3-dichloro-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-2,3-dichloro-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1cc(Cl)c(Cl)cc1N[C@H]2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (6S)-2,3-dichloro-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is JCCOYNGFHCMHSA-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3/c1-21(2)9-17-19(18(27)10-21)20(11-3-5-12(6-4-11)26(28)29)25-16-8-14(23)13(22)7-15(16)24-17/h3-8,20,24-25H,9-10H2,1-2H3/t20-/m0/s1.
What are the key properties of (6S)-2,3-dichloro-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
(6S)-2,3-dichloro-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 432.31 g/mol, XLogP of 6.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2,3-dichloro-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 102130649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).