(6R,9R)-6-(2-chlorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one

C25H20ClNOS — CID 7327365

IUPAC(6R,9R)-6-(2-chlorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
SMILESO=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccccc1Cl)Sc1ccccc1N2
InChIInChI=1S/C25H20ClNOS/c26-19-11-5-4-10-18(19)25-24-21(27-20-12-6-7-13-23(20)29-25)14-17(15-22(24)28)16-8-2-1-3-9-16/h1-13,17,25,27H,14-15H2/t17-,25+/m1/s1
InChIKeyPIPXLYNIHRNOEQ-NSYGIPOTSA-N
MW417.96 g/mol
LogP7.00
Rot. Bonds2

About (6R,9R)-6-(2-chlorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one

(6R,9R)-6-(2-chlorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one (PubChem CID 7327365) has the molecular formula C25H20ClNOS and a molecular weight of 417.96 g/mol. Its IUPAC name is (6R,9R)-6-(2-chlorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one.

Molecular Properties

Compound Name(6R,9R)-6-(2-chlorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
PubChem CID7327365
Molecular FormulaC25H20ClNOS
Molecular Weight417.96 g/mol
Exact Mass417.10
IUPAC Name(6R,9R)-6-(2-chlorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
SMILESO=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccccc1Cl)Sc1ccccc1N2
InChIInChI=1S/C25H20ClNOS/c26-19-11-5-4-10-18(19)25-24-21(27-20-12-6-7-13-23(20)29-25)14-17(15-22(24)28)16-8-2-1-3-9-16/h1-13,17,25,27H,14-15H2/t17-,25+/m1/s1
InChIKeyPIPXLYNIHRNOEQ-NSYGIPOTSA-N
XLogP7.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.96
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6R,9R)-6-(2-chlorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-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

6-(2-chlorophenyl)-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 4893149
(6S,9S)-6-(4-chlorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 41327060
(6R,9S)-6-(2-chlorophenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088849
(6R,9S)-9-(2-chlorophenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135787603
6-(3-bromophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 4889462
6-(2,4-dichlorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2883883
(6R,9R)-9-(2-chlorophenyl)-6-(3-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1044353
9-(4-chlorophenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064533
(4R,7R)-4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1042300
(6S,9R)-6-(2-methoxyphenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 7227226
6-(2-chloro-5-nitrophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2884999
(6R,9R)-9-phenyl-6-thiophen-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1038928

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-6-(2-chlorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
The IUPAC name of (6R,9R)-6-(2-chlorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one (CID 7327365) is (6R,9R)-6-(2-chlorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one.
What is the SMILES notation for (6R,9R)-6-(2-chlorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
The canonical SMILES for (6R,9R)-6-(2-chlorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one is O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccccc1Cl)Sc1ccccc1N2.
What is the InChIKey of (6R,9R)-6-(2-chlorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
The InChIKey is PIPXLYNIHRNOEQ-NSYGIPOTSA-N. The full InChI is InChI=1S/C25H20ClNOS/c26-19-11-5-4-10-18(19)25-24-21(27-20-12-6-7-13-23(20)29-25)14-17(15-22(24)28)16-8-2-1-3-9-16/h1-13,17,25,27H,14-15H2/t17-,25+/m1/s1.
What are the key properties of (6R,9R)-6-(2-chlorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
(6R,9R)-6-(2-chlorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one has a molecular weight of 417.96 g/mol, XLogP of 7.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-6-(2-chlorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one is sourced from PubChem (CID 7327365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).