3,3-dibutyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one

C24H30FNO2S — CID 146268835

IUPAC3,3-dibutyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one
SMILESCCCCC1(CCCC)CSc2cc(OC)c(F)cc2N(c2ccccc2)C1=O
InChIInChI=1S/C24H30FNO2S/c1-4-6-13-24(14-7-5-2)17-29-22-16-21(28-3)19(25)15-20(22)26(23(24)27)18-11-9-8-10-12-18/h8-12,15-16H,4-7,13-14,17H2,1-3H3
InChIKeyWMGTYPABRLPPFB-UHFFFAOYSA-N
MW415.57 g/mol
LogP6.97
Rot. Bonds8

About 3,3-dibutyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one

3,3-dibutyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one (PubChem CID 146268835) has the molecular formula C24H30FNO2S and a molecular weight of 415.57 g/mol. Its IUPAC name is 3,3-dibutyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name3,3-dibutyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one
PubChem CID146268835
Molecular FormulaC24H30FNO2S
Molecular Weight415.57 g/mol
Exact Mass415.20
IUPAC Name3,3-dibutyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one
SMILESCCCCC1(CCCC)CSc2cc(OC)c(F)cc2N(c2ccccc2)C1=O
InChIInChI=1S/C24H30FNO2S/c1-4-6-13-24(14-7-5-2)17-29-22-16-21(28-3)19(25)15-20(22)26(23(24)27)18-11-9-8-10-12-18/h8-12,15-16H,4-7,13-14,17H2,1-3H3
InChIKeyWMGTYPABRLPPFB-UHFFFAOYSA-N
XLogP6.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
CID 6622940
5-[(3-Fluorophenyl)methyl]-2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
CID 16010426
5-[(4-Fluorophenyl)methyl]-2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
CID 16010428
2-(4-Methoxyphenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 166633008
5-[(4-Methoxyphenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 71578311
(2R,3S)-5-(2-Dimethylamino-ethyl)-8-methoxy-2-(4-methoxy-phenyl)-3-methyl-2,3-dihydro-5H-benzo[b][1,4]thiazepin-4-one
CID 44327284
5-ethyl-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
CID 6622975
2-(4-fluorophenyl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide
CID 42925540
5-(Cyclopropylmethyl)-2-(3,4-difluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 45187126
2-(3,4-Difluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 45192302
2-(3-Fluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 45215744
4-[(4-Fluorophenyl)methyl]-7-methoxy-2-methyl-1,4-benzothiazin-3-one
CID 126475552

Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 3,3-dibutyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one (CID 146268835) is 3,3-dibutyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 3,3-dibutyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 3,3-dibutyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one is CCCCC1(CCCC)CSc2cc(OC)c(F)cc2N(c2ccccc2)C1=O.
What is the InChIKey of 3,3-dibutyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one?
The InChIKey is WMGTYPABRLPPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO2S/c1-4-6-13-24(14-7-5-2)17-29-22-16-21(28-3)19(25)15-20(22)26(23(24)27)18-11-9-8-10-12-18/h8-12,15-16H,4-7,13-14,17H2,1-3H3.
What are the key properties of 3,3-dibutyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one?
3,3-dibutyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one has a molecular weight of 415.57 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 146268835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).