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

C21H26FNOS — CID 146271929

IUPAC3-butyl-3-ethyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol
SMILESCCCCC1(CC)CSc2cc(O)c(F)cc2N(c2ccccc2)C1
InChIInChI=1S/C21H26FNOS/c1-3-5-11-21(4-2)14-23(16-9-7-6-8-10-16)18-12-17(22)19(24)13-20(18)25-15-21/h6-10,12-13,24H,3-5,11,14-15H2,1-2H3
InChIKeyYEHAYFURQVMASZ-UHFFFAOYSA-N
MW359.51 g/mol
LogP6.36
Rot. Bonds5

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

3-butyl-3-ethyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol (PubChem CID 146271929) has the molecular formula C21H26FNOS and a molecular weight of 359.51 g/mol. Its IUPAC name is 3-butyl-3-ethyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol.

Molecular Properties

Compound Name3-butyl-3-ethyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol
PubChem CID146271929
Molecular FormulaC21H26FNOS
Molecular Weight359.51 g/mol
Exact Mass359.17
IUPAC Name3-butyl-3-ethyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol
SMILESCCCCC1(CC)CSc2cc(O)c(F)cc2N(c2ccccc2)C1
InChIInChI=1S/C21H26FNOS/c1-3-5-11-21(4-2)14-23(16-9-7-6-8-10-16)18-12-17(22)19(24)13-20(18)25-15-21/h6-10,12-13,24H,3-5,11,14-15H2,1-2H3
InChIKeyYEHAYFURQVMASZ-UHFFFAOYSA-N
XLogP6.36
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-ethyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol?
The IUPAC name of 3-butyl-3-ethyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol (CID 146271929) is 3-butyl-3-ethyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol.
What is the SMILES notation for 3-butyl-3-ethyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol?
The canonical SMILES for 3-butyl-3-ethyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol is CCCCC1(CC)CSc2cc(O)c(F)cc2N(c2ccccc2)C1.
What is the InChIKey of 3-butyl-3-ethyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol?
The InChIKey is YEHAYFURQVMASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNOS/c1-3-5-11-21(4-2)14-23(16-9-7-6-8-10-16)18-12-17(22)19(24)13-20(18)25-15-21/h6-10,12-13,24H,3-5,11,14-15H2,1-2H3.
What are the key properties of 3-butyl-3-ethyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol?
3-butyl-3-ethyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol has a molecular weight of 359.51 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-ethyl-7-fluoro-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-ol is sourced from PubChem (CID 146271929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).