1-[6-(4-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]-3-phenylbutan-1-one

C29H22FNOS — CID 58872184

IUPAC1-[6-(4-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]-3-phenylbutan-1-one
SMILESCC(CC(=O)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2)c1ccccc1
InChIInChI=1S/C29H22FNOS/c1-19(20-7-3-2-4-8-20)17-26(32)22-13-16-28-25(18-22)31-29(21-11-14-23(30)15-12-21)24-9-5-6-10-27(24)33-28/h2-16,18-19H,17H2,1H3
InChIKeyWXAVTWWHYXFIRJ-UHFFFAOYSA-N
MW451.57 g/mol
LogP7.84
Rot. Bonds5

About 1-[6-(4-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]-3-phenylbutan-1-one

1-[6-(4-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]-3-phenylbutan-1-one (PubChem CID 58872184) has the molecular formula C29H22FNOS and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-[6-(4-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]-3-phenylbutan-1-one.

Molecular Properties

Compound Name1-[6-(4-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]-3-phenylbutan-1-one
PubChem CID58872184
Molecular FormulaC29H22FNOS
Molecular Weight451.57 g/mol
Exact Mass451.14
IUPAC Name1-[6-(4-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]-3-phenylbutan-1-one
SMILESCC(CC(=O)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2)c1ccccc1
InChIInChI=1S/C29H22FNOS/c1-19(20-7-3-2-4-8-20)17-26(32)22-13-16-28-25(18-22)31-29(21-11-14-23(30)15-12-21)24-9-5-6-10-27(24)33-28/h2-16,18-19H,17H2,1H3
InChIKeyWXAVTWWHYXFIRJ-UHFFFAOYSA-N
XLogP7.84
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Dibenzothiazepine, 13
CID 42617998
6-Methyl-5H-benzo(a)phenothiazin-5-one
CID 279441
9H-anthra[1,9-bc][1,5]benzothiazepin-9-one
CID 848563
6-Phenylbenzo[a]phenothiazin-5-one
CID 3108036
2-[(2Z)-2-phenacylidene-1,4-benzothiazin-3-yl]-1-phenylethanone
CID 5472606
N-ethoxy-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 16226531
9-Fluorobenzo[a]phenothiazin-5-one
CID 19843926
N-cyclohexyl-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871819
6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871826
N-butyl-6-(4-fluorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871844
N-butyl-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871871
N-ethoxy-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871879

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]-3-phenylbutan-1-one?
The IUPAC name of 1-[6-(4-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]-3-phenylbutan-1-one (CID 58872184) is 1-[6-(4-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]-3-phenylbutan-1-one.
What is the SMILES notation for 1-[6-(4-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]-3-phenylbutan-1-one?
The canonical SMILES for 1-[6-(4-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]-3-phenylbutan-1-one is CC(CC(=O)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2)c1ccccc1.
What is the InChIKey of 1-[6-(4-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]-3-phenylbutan-1-one?
The InChIKey is WXAVTWWHYXFIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FNOS/c1-19(20-7-3-2-4-8-20)17-26(32)22-13-16-28-25(18-22)31-29(21-11-14-23(30)15-12-21)24-9-5-6-10-27(24)33-28/h2-16,18-19H,17H2,1H3.
What are the key properties of 1-[6-(4-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]-3-phenylbutan-1-one?
1-[6-(4-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]-3-phenylbutan-1-one has a molecular weight of 451.57 g/mol, XLogP of 7.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]-3-phenylbutan-1-one is sourced from PubChem (CID 58872184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).