(6R)-9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide

C28H26N4O3S — CID 1350769

IUPAC(6R)-9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H26N4O3S/c1-28(2)16-22-25(24(33)17-28)26(18-9-8-12-20(15-18)32(34)35)31(23-14-7-6-13-21(23)30-22)27(36)29-19-10-4-3-5-11-19/h3-15,26,30H,16-17H2,1-2H3,(H,29,36)/t26-/m1/s1
InChIKeyJHOGYESUDWWVTL-AREMUKBSSA-N
MW498.61 g/mol
LogP6.61
Rot. Bonds3

About (6R)-9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide

(6R)-9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide (PubChem CID 1350769) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is (6R)-9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide.

Molecular Properties

Compound Name(6R)-9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide
PubChem CID1350769
Molecular FormulaC28H26N4O3S
Molecular Weight498.61 g/mol
Exact Mass498.17
IUPAC Name(6R)-9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H26N4O3S/c1-28(2)16-22-25(24(33)17-28)26(18-9-8-12-20(15-18)32(34)35)31(23-14-7-6-13-21(23)30-22)27(36)29-19-10-4-3-5-11-19/h3-15,26,30H,16-17H2,1-2H3,(H,29,36)/t26-/m1/s1
InChIKeyJHOGYESUDWWVTL-AREMUKBSSA-N
XLogP6.61
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 56.61
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(6S)-6-(3,4-dichlorophenyl)-9,9-dimethyl-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide
CID 41030761
(6S)-9,9-dimethyl-6-(3-nitrophenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1220801
(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-7-oxo-N-phenyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide
CID 1350650
5-acetyl-2-benzoyl-9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3133576
5-benzoyl-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2857137
2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 19055769
N-[2-(4-chlorophenyl)ethyl]-2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 19055767
9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 44657388
5-acetyl-6-(3-bromophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2876985
5-benzoyl-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2857024
(6S)-5-benzoyl-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1019647

Frequently Asked Questions

What is the IUPAC name of (6R)-9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide?
The IUPAC name of (6R)-9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide (CID 1350769) is (6R)-9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide.
What is the SMILES notation for (6R)-9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide?
The canonical SMILES for (6R)-9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (6R)-9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide?
The InChIKey is JHOGYESUDWWVTL-AREMUKBSSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-28(2)16-22-25(24(33)17-28)26(18-9-8-12-20(15-18)32(34)35)31(23-14-7-6-13-21(23)30-22)27(36)29-19-10-4-3-5-11-19/h3-15,26,30H,16-17H2,1-2H3,(H,29,36)/t26-/m1/s1.
What are the key properties of (6R)-9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide?
(6R)-9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide has a molecular weight of 498.61 g/mol, XLogP of 6.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-N-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide is sourced from PubChem (CID 1350769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).