6-(2-chlorophenyl)-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one

C25H19ClFNOS — CID 4893149

IUPAC6-(2-chlorophenyl)-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
SMILESO=C1CC(c2ccc(F)cc2)CC2=C1C(c1ccccc1Cl)Sc1ccccc1N2
InChIInChI=1S/C25H19ClFNOS/c26-19-6-2-1-5-18(19)25-24-21(28-20-7-3-4-8-23(20)30-25)13-16(14-22(24)29)15-9-11-17(27)12-10-15/h1-12,16,25,28H,13-14H2
InChIKeyOEZKHJKSWUULBM-UHFFFAOYSA-N
MW435.95 g/mol
LogP7.14
Rot. Bonds2

About 6-(2-chlorophenyl)-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one

6-(2-chlorophenyl)-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one (PubChem CID 4893149) has the molecular formula C25H19ClFNOS and a molecular weight of 435.95 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one.

Molecular Properties

Compound Name6-(2-chlorophenyl)-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
PubChem CID4893149
Molecular FormulaC25H19ClFNOS
Molecular Weight435.95 g/mol
Exact Mass435.09
IUPAC Name6-(2-chlorophenyl)-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
SMILESO=C1CC(c2ccc(F)cc2)CC2=C1C(c1ccccc1Cl)Sc1ccccc1N2
InChIInChI=1S/C25H19ClFNOS/c26-19-6-2-1-5-18(19)25-24-21(28-20-7-3-4-8-23(20)30-25)13-16(14-22(24)29)15-9-11-17(27)12-10-15/h1-12,16,25,28H,13-14H2
InChIKeyOEZKHJKSWUULBM-UHFFFAOYSA-N
XLogP7.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.95
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(2-chlorophenyl)-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one with MolForge

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Related Compounds

(6R,9R)-6-(2-chlorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 7327365
(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
6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 3159884
(6S,9S)-9-(4-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088684
(6R,9S)-6-(4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1119580
methyl (4S,7S)-4-(2-chlorophenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 28850602
6-(3-bromophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 4889462
6-(2-chlorophenyl)-9-(4-fluorophenyl)-5-(4-methoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 4148601
(6S,9R)-6-(2-methoxyphenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 7227226
9-(4-fluorophenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062339
9-(4-fluorophenyl)-6-(2-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064635

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
The IUPAC name of 6-(2-chlorophenyl)-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one (CID 4893149) is 6-(2-chlorophenyl)-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one.
What is the SMILES notation for 6-(2-chlorophenyl)-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
The canonical SMILES for 6-(2-chlorophenyl)-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one is O=C1CC(c2ccc(F)cc2)CC2=C1C(c1ccccc1Cl)Sc1ccccc1N2.
What is the InChIKey of 6-(2-chlorophenyl)-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
The InChIKey is OEZKHJKSWUULBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFNOS/c26-19-6-2-1-5-18(19)25-24-21(28-20-7-3-4-8-23(20)30-25)13-16(14-22(24)29)15-9-11-17(27)12-10-15/h1-12,16,25,28H,13-14H2.
What are the key properties of 6-(2-chlorophenyl)-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
6-(2-chlorophenyl)-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one has a molecular weight of 435.95 g/mol, XLogP of 7.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one is sourced from PubChem (CID 4893149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).