(6R)-6-(furan-2-yl)-9,9-dimethyl-5-(thiophene-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C24H22N2O3S — CID 92733015

IUPAC(6R)-6-(furan-2-yl)-9,9-dimethyl-5-(thiophene-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1cccs1)[C@H]2c1ccco1
InChIInChI=1S/C24H22N2O3S/c1-24(2)13-16-21(18(27)14-24)22(19-9-5-11-29-19)26(23(28)20-10-6-12-30-20)17-8-4-3-7-15(17)25-16/h3-12,22,25H,13-14H2,1-2H3/t22-/m0/s1
InChIKeyXSNDSGQXVFEANM-QFIPXVFZSA-N
MW418.52 g/mol
LogP5.80
Rot. Bonds2

About (6R)-6-(furan-2-yl)-9,9-dimethyl-5-(thiophene-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(6R)-6-(furan-2-yl)-9,9-dimethyl-5-(thiophene-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 92733015) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is (6R)-6-(furan-2-yl)-9,9-dimethyl-5-(thiophene-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R)-6-(furan-2-yl)-9,9-dimethyl-5-(thiophene-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID92733015
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name(6R)-6-(furan-2-yl)-9,9-dimethyl-5-(thiophene-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1cccs1)[C@H]2c1ccco1
InChIInChI=1S/C24H22N2O3S/c1-24(2)13-16-21(18(27)14-24)22(19-9-5-11-29-19)26(23(28)20-10-6-12-30-20)17-8-4-3-7-15(17)25-16/h3-12,22,25H,13-14H2,1-2H3/t22-/m0/s1
InChIKeyXSNDSGQXVFEANM-QFIPXVFZSA-N
XLogP5.80
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6R)-6-(furan-2-yl)-9,9-dimethyl-5-(thiophene-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(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)-9,9-dimethyl-5-(3-methylbutanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1010802
(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)-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
(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
5-acetyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 628074
(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)-9,9-dimethyl-5-(4-methylbenzoyl)-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 26817098
5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-(furan-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19056518
ethyl 2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
CID 7709988
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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(furan-2-yl)-9,9-dimethyl-5-(thiophene-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (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) is (6R)-6-(furan-2-yl)-9,9-dimethyl-5-(thiophene-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R)-6-(furan-2-yl)-9,9-dimethyl-5-(thiophene-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R)-6-(furan-2-yl)-9,9-dimethyl-5-(thiophene-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1cccs1)[C@H]2c1ccco1.
What is the InChIKey of (6R)-6-(furan-2-yl)-9,9-dimethyl-5-(thiophene-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is XSNDSGQXVFEANM-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-24(2)13-16-21(18(27)14-24)22(19-9-5-11-29-19)26(23(28)20-10-6-12-30-20)17-8-4-3-7-15(17)25-16/h3-12,22,25H,13-14H2,1-2H3/t22-/m0/s1.
What are the key properties of (6R)-6-(furan-2-yl)-9,9-dimethyl-5-(thiophene-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R)-6-(furan-2-yl)-9,9-dimethyl-5-(thiophene-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 418.52 g/mol, XLogP of 5.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(furan-2-yl)-9,9-dimethyl-5-(thiophene-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 92733015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).