6-(3-bromophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one

C26H22BrNOS — CID 4889462

IUPAC6-(3-bromophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
SMILESCc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2SC3c2cccc(Br)c2)cc1
InChIInChI=1S/C26H22BrNOS/c1-16-9-11-17(12-10-16)19-14-22-25(23(29)15-19)26(18-5-4-6-20(27)13-18)30-24-8-3-2-7-21(24)28-22/h2-13,19,26,28H,14-15H2,1H3
InChIKeyJZXDJGAKGJSSTC-UHFFFAOYSA-N
MW476.44 g/mol
LogP7.42
Rot. Bonds2

About 6-(3-bromophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one

6-(3-bromophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one (PubChem CID 4889462) has the molecular formula C26H22BrNOS and a molecular weight of 476.44 g/mol. Its IUPAC name is 6-(3-bromophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one.

Molecular Properties

Compound Name6-(3-bromophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
PubChem CID4889462
Molecular FormulaC26H22BrNOS
Molecular Weight476.44 g/mol
Exact Mass475.06
IUPAC Name6-(3-bromophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
SMILESCc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2SC3c2cccc(Br)c2)cc1
InChIInChI=1S/C26H22BrNOS/c1-16-9-11-17(12-10-16)19-14-22-25(23(29)15-19)26(18-5-4-6-20(27)13-18)30-24-8-3-2-7-21(24)28-22/h2-13,19,26,28H,14-15H2,1H3
InChIKeyJZXDJGAKGJSSTC-UHFFFAOYSA-N
XLogP7.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.44
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(3-bromophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one with MolForge

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Related Compounds

(6S,9R)-9-(3-bromophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41029614
(6S,9R)-9-methyl-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 7345198
(6S,9S)-6-(3-bromophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 984335
9-(4-methylphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 627587
(6S,9S)-6-(4-chlorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 41327060
(6R,9R)-6-(2-chlorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 7327365
(6S,9R)-6-(3-bromophenyl)-5-(3,4-dichlorobenzoyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 99659482
4-[(6S,9S)-9-(3-bromophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1043732
6-(3-iodophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4211387
(6R,9R)-6-(3-hydroxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1205158
6-(2-chlorophenyl)-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 4893149
(4S,7S)-4-(3-bromophenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911199

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
The IUPAC name of 6-(3-bromophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one (CID 4889462) is 6-(3-bromophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one.
What is the SMILES notation for 6-(3-bromophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
The canonical SMILES for 6-(3-bromophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one is Cc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2SC3c2cccc(Br)c2)cc1.
What is the InChIKey of 6-(3-bromophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
The InChIKey is JZXDJGAKGJSSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrNOS/c1-16-9-11-17(12-10-16)19-14-22-25(23(29)15-19)26(18-5-4-6-20(27)13-18)30-24-8-3-2-7-21(24)28-22/h2-13,19,26,28H,14-15H2,1H3.
What are the key properties of 6-(3-bromophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
6-(3-bromophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one has a molecular weight of 476.44 g/mol, XLogP of 7.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one is sourced from PubChem (CID 4889462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).