3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepine

C22H28FNOS — CID 146268858

IUPAC3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepine
SMILESCCCCC1(CC)CSc2cc(OC)c(F)cc2N(c2ccccc2)C1
InChIInChI=1S/C22H28FNOS/c1-4-6-12-22(5-2)15-24(17-10-8-7-9-11-17)19-13-18(23)20(25-3)14-21(19)26-16-22/h7-11,13-14H,4-6,12,15-16H2,1-3H3
InChIKeyKXKKBQVQRZKLEG-UHFFFAOYSA-N
MW373.54 g/mol
LogP6.66
Rot. Bonds6

About 3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepine

3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepine (PubChem CID 146268858) has the molecular formula C22H28FNOS and a molecular weight of 373.54 g/mol. Its IUPAC name is 3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepine
PubChem CID146268858
Molecular FormulaC22H28FNOS
Molecular Weight373.54 g/mol
Exact Mass373.19
IUPAC Name3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepine
SMILESCCCCC1(CC)CSc2cc(OC)c(F)cc2N(c2ccccc2)C1
InChIInChI=1S/C22H28FNOS/c1-4-6-12-22(5-2)15-24(17-10-8-7-9-11-17)19-13-18(23)20(25-3)14-21(19)26-16-22/h7-11,13-14H,4-6,12,15-16H2,1-3H3
InChIKeyKXKKBQVQRZKLEG-UHFFFAOYSA-N
XLogP6.66
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepine?
The IUPAC name of 3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepine (CID 146268858) is 3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepine?
The canonical SMILES for 3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepine is CCCCC1(CC)CSc2cc(OC)c(F)cc2N(c2ccccc2)C1.
What is the InChIKey of 3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepine?
The InChIKey is KXKKBQVQRZKLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNOS/c1-4-6-12-22(5-2)15-24(17-10-8-7-9-11-17)19-13-18(23)20(25-3)14-21(19)26-16-22/h7-11,13-14H,4-6,12,15-16H2,1-3H3.
What are the key properties of 3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepine?
3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepine has a molecular weight of 373.54 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 146268858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).