3,3-dibutyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol

C23H30FNOS — CID 146271904

IUPAC3,3-dibutyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol
SMILESCCCCC1(CCCC)CSc2cc(O)c(F)cc2N(c2ccccc2)C1
InChIInChI=1S/C23H30FNOS/c1-3-5-12-23(13-6-4-2)16-25(18-10-8-7-9-11-18)20-14-19(24)21(26)15-22(20)27-17-23/h7-11,14-15,26H,3-6,12-13,16-17H2,1-2H3
InChIKeyJXTAHHKHSWOTCJ-UHFFFAOYSA-N
MW387.56 g/mol
LogP7.14
Rot. Bonds7

About 3,3-dibutyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol

3,3-dibutyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol (PubChem CID 146271904) has the molecular formula C23H30FNOS and a molecular weight of 387.56 g/mol. Its IUPAC name is 3,3-dibutyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol.

Molecular Properties

Compound Name3,3-dibutyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol
PubChem CID146271904
Molecular FormulaC23H30FNOS
Molecular Weight387.56 g/mol
Exact Mass387.20
IUPAC Name3,3-dibutyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol
SMILESCCCCC1(CCCC)CSc2cc(O)c(F)cc2N(c2ccccc2)C1
InChIInChI=1S/C23H30FNOS/c1-3-5-12-23(13-6-4-2)16-25(18-10-8-7-9-11-18)20-14-19(24)21(26)15-22(20)27-17-23/h7-11,14-15,26H,3-6,12-13,16-17H2,1-2H3
InChIKeyJXTAHHKHSWOTCJ-UHFFFAOYSA-N
XLogP7.14
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.56
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

3,3-Diethyl-2-(2-methylpropyl)-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-ol
CID 44531023
2-[4-(dimethylamino)phenyl]-3-methyl-2H-1,3-benzothiazol-6-ol
CID 44629457
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
3,3-Dibutyl-2,3,4,5-tetrahydro-7-fluoro-5-(4'-methoxyphenyl)-1,5-benzothiazepine 1,1-dioxide
CID 59925766
3,3-Dibutyl-2,3,4,5-tetrahydro-7-fluoro-5-(4'-methoxyphenyl)-1,5-benzothiazepine
CID 59925796
3,3-Dibutyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-ol
CID 146268783
3-Butyl-3-ethyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-ol
CID 146268813
3-Butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepine
CID 146268858
3,3-Dibutyl-7-fluoro-8-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepine
CID 146268859
3,3-Dibutyl-7-methylsulfanyl-1,1-dioxo-5-[4-(trifluoromethyl)phenyl]-2,4-dihydro-1lambda6,5-benzothiazepin-8-ol
CID 146268872

Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol?
The IUPAC name of 3,3-dibutyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol (CID 146271904) is 3,3-dibutyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol.
What is the SMILES notation for 3,3-dibutyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol?
The canonical SMILES for 3,3-dibutyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol is CCCCC1(CCCC)CSc2cc(O)c(F)cc2N(c2ccccc2)C1.
What is the InChIKey of 3,3-dibutyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol?
The InChIKey is JXTAHHKHSWOTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNOS/c1-3-5-12-23(13-6-4-2)16-25(18-10-8-7-9-11-18)20-14-19(24)21(26)15-22(20)27-17-23/h7-11,14-15,26H,3-6,12-13,16-17H2,1-2H3.
What are the key properties of 3,3-dibutyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol?
3,3-dibutyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol has a molecular weight of 387.56 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol is sourced from PubChem (CID 146271904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).