(6S,9S)-6-(furan-2-yl)-9-(4-methylphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C30H26N2O3S — CID 1319789

IUPAC(6S,9S)-6-(furan-2-yl)-9-(4-methylphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)Cc2cccs2)[C@@H]3c2ccco2)cc1
InChIInChI=1S/C30H26N2O3S/c1-19-10-12-20(13-11-19)21-16-24-29(26(33)17-21)30(27-9-4-14-35-27)32(25-8-3-2-7-23(25)31-24)28(34)18-22-6-5-15-36-22/h2-15,21,30-31H,16-18H2,1H3/t21-,30+/m0/s1
InChIKeyRNTCDTVJDIWCCC-URAOTHONSA-N
MW494.62 g/mol
LogP6.79
Rot. Bonds4

About (6S,9S)-6-(furan-2-yl)-9-(4-methylphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6S,9S)-6-(furan-2-yl)-9-(4-methylphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1319789) has the molecular formula C30H26N2O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is (6S,9S)-6-(furan-2-yl)-9-(4-methylphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9S)-6-(furan-2-yl)-9-(4-methylphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID1319789
Molecular FormulaC30H26N2O3S
Molecular Weight494.62 g/mol
Exact Mass494.17
IUPAC Name(6S,9S)-6-(furan-2-yl)-9-(4-methylphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)Cc2cccs2)[C@@H]3c2ccco2)cc1
InChIInChI=1S/C30H26N2O3S/c1-19-10-12-20(13-11-19)21-16-24-29(26(33)17-21)30(27-9-4-14-35-27)32(25-8-3-2-7-23(25)31-24)28(34)18-22-6-5-15-36-22/h2-15,21,30-31H,16-18H2,1H3/t21-,30+/m0/s1
InChIKeyRNTCDTVJDIWCCC-URAOTHONSA-N
XLogP6.79
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S,9S)-6-(furan-2-yl)-9-(4-methylphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6R,9R)-6,9-bis(furan-2-yl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 25420220
(6R,9S)-5-(cyclopropanecarbonyl)-6-(furan-2-yl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1213248
(6R,9S)-6-(furan-2-yl)-9-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1223019
(6S,9S)-6-(furan-2-yl)-9-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1223018
6,9-bis(furan-2-yl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2882108
(6R,9R)-6-(furan-2-yl)-5-hexanoyl-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41284995
(6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1043865
(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
(6S,9R)-5-acetyl-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1071022
(6R,9R)-5-benzoyl-6-(furan-2-yl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1011741
4-[(6R,9S)-6-(4-methylphenyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1212380
(6R,9R)-9-(4-tert-butylphenyl)-6-(furan-2-yl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40842228

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-6-(furan-2-yl)-9-(4-methylphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9S)-6-(furan-2-yl)-9-(4-methylphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 1319789) is (6S,9S)-6-(furan-2-yl)-9-(4-methylphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9S)-6-(furan-2-yl)-9-(4-methylphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9S)-6-(furan-2-yl)-9-(4-methylphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)Cc2cccs2)[C@@H]3c2ccco2)cc1.
What is the InChIKey of (6S,9S)-6-(furan-2-yl)-9-(4-methylphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is RNTCDTVJDIWCCC-URAOTHONSA-N. The full InChI is InChI=1S/C30H26N2O3S/c1-19-10-12-20(13-11-19)21-16-24-29(26(33)17-21)30(27-9-4-14-35-27)32(25-8-3-2-7-23(25)31-24)28(34)18-22-6-5-15-36-22/h2-15,21,30-31H,16-18H2,1H3/t21-,30+/m0/s1.
What are the key properties of (6S,9S)-6-(furan-2-yl)-9-(4-methylphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6S,9S)-6-(furan-2-yl)-9-(4-methylphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 494.62 g/mol, XLogP of 6.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-6-(furan-2-yl)-9-(4-methylphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1319789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).