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

C23H20N2OS — CID 1038928

IUPAC(6R,9R)-9-phenyl-6-thiophen-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccsc1)Nc1ccccc1N2
InChIInChI=1S/C23H20N2OS/c26-21-13-17(15-6-2-1-3-7-15)12-20-22(21)23(16-10-11-27-14-16)25-19-9-5-4-8-18(19)24-20/h1-11,14,17,23-25H,12-13H2/t17-,23+/m1/s1
InChIKeyLCKRXPPKZWPQFH-HXOBKFHXSA-N
MW372.49 g/mol
LogP5.73
Rot. Bonds2

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

(6R,9R)-9-phenyl-6-thiophen-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1038928) has the molecular formula C23H20N2OS and a molecular weight of 372.49 g/mol. Its IUPAC name is (6R,9R)-9-phenyl-6-thiophen-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9R)-9-phenyl-6-thiophen-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID1038928
Molecular FormulaC23H20N2OS
Molecular Weight372.49 g/mol
Exact Mass372.13
IUPAC Name(6R,9R)-9-phenyl-6-thiophen-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccsc1)Nc1ccccc1N2
InChIInChI=1S/C23H20N2OS/c26-21-13-17(15-6-2-1-3-7-15)12-20-22(21)23(16-10-11-27-14-16)25-19-9-5-4-8-18(19)24-20/h1-11,14,17,23-25H,12-13H2/t17-,23+/m1/s1
InChIKeyLCKRXPPKZWPQFH-HXOBKFHXSA-N
XLogP5.73
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(6R,9S)-6-(4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1119580
9-(4-chlorophenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064533
9-(4-methylphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 627587
(6R,9S)-9-phenyl-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1038080
(6S,9S)-6-(4-methylsulfanylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1038060
6-(3-methylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2884205
(6R,9R)-9-(4-methoxyphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1366346
9-phenyl-6-(4-propan-2-ylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3713196
(6R,9R)-6-(3,4-difluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1073302
(6R,9S)-6-(4-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1357979
9-[4-(dimethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 175653156
(6R,9S)-6-ethyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7342621

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-9-phenyl-6-thiophen-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9R)-9-phenyl-6-thiophen-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1038928) is (6R,9R)-9-phenyl-6-thiophen-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9R)-9-phenyl-6-thiophen-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9R)-9-phenyl-6-thiophen-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccsc1)Nc1ccccc1N2.
What is the InChIKey of (6R,9R)-9-phenyl-6-thiophen-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is LCKRXPPKZWPQFH-HXOBKFHXSA-N. The full InChI is InChI=1S/C23H20N2OS/c26-21-13-17(15-6-2-1-3-7-15)12-20-22(21)23(16-10-11-27-14-16)25-19-9-5-4-8-18(19)24-20/h1-11,14,17,23-25H,12-13H2/t17-,23+/m1/s1.
What are the key properties of (6R,9R)-9-phenyl-6-thiophen-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R,9R)-9-phenyl-6-thiophen-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 372.49 g/mol, XLogP of 5.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-9-phenyl-6-thiophen-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1038928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).