3,3-dibutyl-7-fluoro-5-phenyl-2H-1,4-benzothiazepine

C23H28FNS — CID 23074256

IUPAC3,3-dibutyl-7-fluoro-5-phenyl-2H-1,4-benzothiazepine
SMILESCCCCC1(CCCC)CSc2ccc(F)cc2C(c2ccccc2)=N1
InChIInChI=1S/C23H28FNS/c1-3-5-14-23(15-6-4-2)17-26-21-13-12-19(24)16-20(21)22(25-23)18-10-8-7-9-11-18/h7-13,16H,3-6,14-15,17H2,1-2H3
InChIKeyDWHDKSVDUHLCJP-UHFFFAOYSA-N
MW369.55 g/mol
LogP6.89
Rot. Bonds7

About 3,3-dibutyl-7-fluoro-5-phenyl-2H-1,4-benzothiazepine

3,3-dibutyl-7-fluoro-5-phenyl-2H-1,4-benzothiazepine (PubChem CID 23074256) has the molecular formula C23H28FNS and a molecular weight of 369.55 g/mol. Its IUPAC name is 3,3-dibutyl-7-fluoro-5-phenyl-2H-1,4-benzothiazepine.

Molecular Properties

Compound Name3,3-dibutyl-7-fluoro-5-phenyl-2H-1,4-benzothiazepine
PubChem CID23074256
Molecular FormulaC23H28FNS
Molecular Weight369.55 g/mol
Exact Mass369.19
IUPAC Name3,3-dibutyl-7-fluoro-5-phenyl-2H-1,4-benzothiazepine
SMILESCCCCC1(CCCC)CSc2ccc(F)cc2C(c2ccccc2)=N1
InChIInChI=1S/C23H28FNS/c1-3-5-14-23(15-6-4-2)17-26-21-13-12-19(24)16-20(21)22(25-23)18-10-8-7-9-11-18/h7-13,16H,3-6,14-15,17H2,1-2H3
InChIKeyDWHDKSVDUHLCJP-UHFFFAOYSA-N
XLogP6.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-7-fluoro-5-phenyl-2H-1,4-benzothiazepine?
The IUPAC name of 3,3-dibutyl-7-fluoro-5-phenyl-2H-1,4-benzothiazepine (CID 23074256) is 3,3-dibutyl-7-fluoro-5-phenyl-2H-1,4-benzothiazepine.
What is the SMILES notation for 3,3-dibutyl-7-fluoro-5-phenyl-2H-1,4-benzothiazepine?
The canonical SMILES for 3,3-dibutyl-7-fluoro-5-phenyl-2H-1,4-benzothiazepine is CCCCC1(CCCC)CSc2ccc(F)cc2C(c2ccccc2)=N1.
What is the InChIKey of 3,3-dibutyl-7-fluoro-5-phenyl-2H-1,4-benzothiazepine?
The InChIKey is DWHDKSVDUHLCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNS/c1-3-5-14-23(15-6-4-2)17-26-21-13-12-19(24)16-20(21)22(25-23)18-10-8-7-9-11-18/h7-13,16H,3-6,14-15,17H2,1-2H3.
What are the key properties of 3,3-dibutyl-7-fluoro-5-phenyl-2H-1,4-benzothiazepine?
3,3-dibutyl-7-fluoro-5-phenyl-2H-1,4-benzothiazepine has a molecular weight of 369.55 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-7-fluoro-5-phenyl-2H-1,4-benzothiazepine is sourced from PubChem (CID 23074256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).