6-(6-methyl-4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C27H22N2O3S — CID 3260571

IUPAC6-(6-methyl-4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2occ(C3Nc4ccccc4NC4=C3C(=O)CC(c3cccs3)C4)c(=O)c2c1
InChIInChI=1S/C27H22N2O3S/c1-15-8-9-23-17(11-15)27(31)18(14-32-23)26-25-21(28-19-5-2-3-6-20(19)29-26)12-16(13-22(25)30)24-7-4-10-33-24/h2-11,14,16,26,28-29H,12-13H2,1H3
InChIKeyMUMHMWOUMKDPOJ-UHFFFAOYSA-N
MW454.55 g/mol
LogP6.14
Rot. Bonds2

About 6-(6-methyl-4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-(6-methyl-4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 3260571) has the molecular formula C27H22N2O3S and a molecular weight of 454.55 g/mol. Its IUPAC name is 6-(6-methyl-4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(6-methyl-4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID3260571
Molecular FormulaC27H22N2O3S
Molecular Weight454.55 g/mol
Exact Mass454.14
IUPAC Name6-(6-methyl-4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2occ(C3Nc4ccccc4NC4=C3C(=O)CC(c3cccs3)C4)c(=O)c2c1
InChIInChI=1S/C27H22N2O3S/c1-15-8-9-23-17(11-15)27(31)18(14-32-23)26-25-21(28-19-5-2-3-6-20(19)29-26)12-16(13-22(25)30)24-7-4-10-33-24/h2-11,14,16,26,28-29H,12-13H2,1H3
InChIKeyMUMHMWOUMKDPOJ-UHFFFAOYSA-N
XLogP6.14
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(6-methyl-4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R,9S)-6-(4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 27878003
(6S,9R)-9-(2-chlorophenyl)-6-(6-methyl-4-oxochromen-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40733124
(6S,9S)-9-(2-chlorophenyl)-6-(6-methyl-4-oxochromen-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40733120
(6R,9S)-6-(6-chloro-4-oxochromen-3-yl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41221740
(6R,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140509
(6S,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140510
6-(2-iodophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3630606
(6R,9S)-6-(2-iodophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1265124
2-phenylethyl (4R,7R)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1262385
(6S,9R)-6-(2-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1046131
(6S,9R)-6-(2,5-difluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1046159
(6R,9S)-6-(furan-2-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7437684

Frequently Asked Questions

What is the IUPAC name of 6-(6-methyl-4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(6-methyl-4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 3260571) is 6-(6-methyl-4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(6-methyl-4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(6-methyl-4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1ccc2occ(C3Nc4ccccc4NC4=C3C(=O)CC(c3cccs3)C4)c(=O)c2c1.
What is the InChIKey of 6-(6-methyl-4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is MUMHMWOUMKDPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3S/c1-15-8-9-23-17(11-15)27(31)18(14-32-23)26-25-21(28-19-5-2-3-6-20(19)29-26)12-16(13-22(25)30)24-7-4-10-33-24/h2-11,14,16,26,28-29H,12-13H2,1H3.
What are the key properties of 6-(6-methyl-4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(6-methyl-4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 454.55 g/mol, XLogP of 6.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-methyl-4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3260571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).