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

C26H20N2O3S — CID 27878003

IUPAC(6R,9S)-6-(4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1coc3ccccc3c1=O)Nc1ccccc1N2
InChIInChI=1S/C26H20N2O3S/c29-21-13-15(23-10-5-11-32-23)12-20-24(21)25(28-19-8-3-2-7-18(19)27-20)17-14-31-22-9-4-1-6-16(22)26(17)30/h1-11,14-15,25,27-28H,12-13H2/t15-,25-/m0/s1
InChIKeyXMGNDLKGRYGTTB-MQNRADLISA-N
MW440.52 g/mol
LogP5.83
Rot. Bonds2

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

(6R,9S)-6-(4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 27878003) has the molecular formula C26H20N2O3S and a molecular weight of 440.52 g/mol. Its IUPAC name is (6R,9S)-6-(4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9S)-6-(4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID27878003
Molecular FormulaC26H20N2O3S
Molecular Weight440.52 g/mol
Exact Mass440.12
IUPAC Name(6R,9S)-6-(4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1coc3ccccc3c1=O)Nc1ccccc1N2
InChIInChI=1S/C26H20N2O3S/c29-21-13-15(23-10-5-11-32-23)12-20-24(21)25(28-19-8-3-2-7-18(19)27-20)17-14-31-22-9-4-1-6-16(22)26(17)30/h1-11,14-15,25,27-28H,12-13H2/t15-,25-/m0/s1
InChIKeyXMGNDLKGRYGTTB-MQNRADLISA-N
XLogP5.83
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
(6S,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140510
(6R,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140509
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
(6S,9R)-6-(2-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1046131
(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
(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-(4-chlorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1073846
(6R,9S)-6-(4-hydroxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1094350
propan-2-yl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073434
(6S,9S)-6-(5-methylthiophen-2-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7095608

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-6-(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 (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) is (6R,9S)-6-(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 (6R,9S)-6-(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 (6R,9S)-6-(4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1coc3ccccc3c1=O)Nc1ccccc1N2.
What is the InChIKey of (6R,9S)-6-(4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is XMGNDLKGRYGTTB-MQNRADLISA-N. The full InChI is InChI=1S/C26H20N2O3S/c29-21-13-15(23-10-5-11-32-23)12-20-24(21)25(28-19-8-3-2-7-18(19)27-20)17-14-31-22-9-4-1-6-16(22)26(17)30/h1-11,14-15,25,27-28H,12-13H2/t15-,25-/m0/s1.
What are the key properties of (6R,9S)-6-(4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R,9S)-6-(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 440.52 g/mol, XLogP of 5.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-6-(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 27878003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).