3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepine

C24H32FNOS — CID 59925796

IUPAC3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepine
SMILESCCCCC1(CCCC)CSc2ccc(F)cc2N(c2ccc(OC)cc2)C1
InChIInChI=1S/C24H32FNOS/c1-4-6-14-24(15-7-5-2)17-26(20-9-11-21(27-3)12-10-20)22-16-19(25)8-13-23(22)28-18-24/h8-13,16H,4-7,14-15,17-18H2,1-3H3
InChIKeyAGKUASZXEDWPEB-UHFFFAOYSA-N
MW401.59 g/mol
LogP7.44
Rot. Bonds8

About 3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepine

3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepine (PubChem CID 59925796) has the molecular formula C24H32FNOS and a molecular weight of 401.59 g/mol. Its IUPAC name is 3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepine
PubChem CID59925796
Molecular FormulaC24H32FNOS
Molecular Weight401.59 g/mol
Exact Mass401.22
IUPAC Name3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepine
SMILESCCCCC1(CCCC)CSc2ccc(F)cc2N(c2ccc(OC)cc2)C1
InChIInChI=1S/C24H32FNOS/c1-4-6-14-24(15-7-5-2)17-26(20-9-11-21(27-3)12-10-20)22-16-19(25)8-13-23(22)28-18-24/h8-13,16H,4-7,14-15,17-18H2,1-3H3
InChIKeyAGKUASZXEDWPEB-UHFFFAOYSA-N
XLogP7.44
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepine?
The IUPAC name of 3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepine (CID 59925796) is 3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepine?
The canonical SMILES for 3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepine is CCCCC1(CCCC)CSc2ccc(F)cc2N(c2ccc(OC)cc2)C1.
What is the InChIKey of 3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepine?
The InChIKey is AGKUASZXEDWPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FNOS/c1-4-6-14-24(15-7-5-2)17-26(20-9-11-21(27-3)12-10-20)22-16-19(25)8-13-23(22)28-18-24/h8-13,16H,4-7,14-15,17-18H2,1-3H3.
What are the key properties of 3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepine?
3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepine has a molecular weight of 401.59 g/mol, XLogP of 7.44, 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-5-(4-methoxyphenyl)-2,4-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 59925796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).