(6S)-N-(3,4-dimethylphenyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide

C28H29N3O3 — CID 92732901

IUPAC(6S)-N-(3,4-dimethylphenyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)cc1C
InChIInChI=1S/C28H29N3O3/c1-17-11-12-19(14-18(17)2)29-27(33)31-22-9-6-5-8-20(22)30-21-15-28(3,4)16-23(32)25(21)26(31)24-10-7-13-34-24/h5-14,26,30H,15-16H2,1-4H3,(H,29,33)/t26-/m1/s1
InChIKeyYXSWYVOGJLOLOI-AREMUKBSSA-N
MW455.56 g/mol
LogP6.74
Rot. Bonds2

About (6S)-N-(3,4-dimethylphenyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide

(6S)-N-(3,4-dimethylphenyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide (PubChem CID 92732901) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is (6S)-N-(3,4-dimethylphenyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(6S)-N-(3,4-dimethylphenyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
PubChem CID92732901
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name(6S)-N-(3,4-dimethylphenyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)cc1C
InChIInChI=1S/C28H29N3O3/c1-17-11-12-19(14-18(17)2)29-27(33)31-22-9-6-5-8-20(22)30-21-15-28(3,4)16-23(32)25(21)26(31)24-10-7-13-34-24/h5-14,26,30H,15-16H2,1-4H3,(H,29,33)/t26-/m1/s1
InChIKeyYXSWYVOGJLOLOI-AREMUKBSSA-N
XLogP6.74
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S)-N-(3,4-dimethylphenyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide with MolForge

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Related Compounds

N-(3,4-dimethylphenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 28914157
(6S)-N-(2,5-dimethylphenyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732897
(6R)-6-(furan-2-yl)-5-(2-hydroxyacetyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41026769
(6S)-6-(furan-2-yl)-N-(furan-2-ylmethyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732912
(6S)-6-(furan-2-yl)-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1010802
(6R)-N-(3-ethoxypropyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92719729
(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92719660
(6R,9R)-6,9-bis(furan-2-yl)-N-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 40990605
2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-phenylacetamide
CID 17171527
(6R)-6-(furan-2-yl)-9,9-dimethyl-5-(thiophene-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 92733015
N-(2,5-dimethylphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 46366906
(6R)-N-(2,5-dimethylphenyl)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732942

Frequently Asked Questions

What is the IUPAC name of (6S)-N-(3,4-dimethylphenyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (6S)-N-(3,4-dimethylphenyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide (CID 92732901) is (6S)-N-(3,4-dimethylphenyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (6S)-N-(3,4-dimethylphenyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (6S)-N-(3,4-dimethylphenyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide is Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)cc1C.
What is the InChIKey of (6S)-N-(3,4-dimethylphenyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?
The InChIKey is YXSWYVOGJLOLOI-AREMUKBSSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-17-11-12-19(14-18(17)2)29-27(33)31-22-9-6-5-8-20(22)30-21-15-28(3,4)16-23(32)25(21)26(31)24-10-7-13-34-24/h5-14,26,30H,15-16H2,1-4H3,(H,29,33)/t26-/m1/s1.
What are the key properties of (6S)-N-(3,4-dimethylphenyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?
(6S)-N-(3,4-dimethylphenyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 6.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-(3,4-dimethylphenyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92732901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).