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

C16H24FNOS — CID 146268891

IUPAC3-butyl-3-ethyl-7-fluoro-8-methoxy-4,5-dihydro-2H-1,5-benzothiazepine
SMILESCCCCC1(CC)CNc2cc(F)c(OC)cc2SC1
InChIInChI=1S/C16H24FNOS/c1-4-6-7-16(5-2)10-18-13-8-12(17)14(19-3)9-15(13)20-11-16/h8-9,18H,4-7,10-11H2,1-3H3
InChIKeyBQEOGFCOJYZSDE-UHFFFAOYSA-N
MW297.44 g/mol
LogP4.94
Rot. Bonds5

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

3-butyl-3-ethyl-7-fluoro-8-methoxy-4,5-dihydro-2H-1,5-benzothiazepine (PubChem CID 146268891) has the molecular formula C16H24FNOS and a molecular weight of 297.44 g/mol. Its IUPAC name is 3-butyl-3-ethyl-7-fluoro-8-methoxy-4,5-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

Compound Name3-butyl-3-ethyl-7-fluoro-8-methoxy-4,5-dihydro-2H-1,5-benzothiazepine
PubChem CID146268891
Molecular FormulaC16H24FNOS
Molecular Weight297.44 g/mol
Exact Mass297.16
IUPAC Name3-butyl-3-ethyl-7-fluoro-8-methoxy-4,5-dihydro-2H-1,5-benzothiazepine
SMILESCCCCC1(CC)CNc2cc(F)c(OC)cc2SC1
InChIInChI=1S/C16H24FNOS/c1-4-6-7-16(5-2)10-18-13-8-12(17)14(19-3)9-15(13)20-11-16/h8-9,18H,4-7,10-11H2,1-3H3
InChIKeyBQEOGFCOJYZSDE-UHFFFAOYSA-N
XLogP4.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-ethyl-7-fluoro-8-methoxy-4,5-dihydro-2H-1,5-benzothiazepine?
The IUPAC name of 3-butyl-3-ethyl-7-fluoro-8-methoxy-4,5-dihydro-2H-1,5-benzothiazepine (CID 146268891) is 3-butyl-3-ethyl-7-fluoro-8-methoxy-4,5-dihydro-2H-1,5-benzothiazepine.
What is the SMILES notation for 3-butyl-3-ethyl-7-fluoro-8-methoxy-4,5-dihydro-2H-1,5-benzothiazepine?
The canonical SMILES for 3-butyl-3-ethyl-7-fluoro-8-methoxy-4,5-dihydro-2H-1,5-benzothiazepine is CCCCC1(CC)CNc2cc(F)c(OC)cc2SC1.
What is the InChIKey of 3-butyl-3-ethyl-7-fluoro-8-methoxy-4,5-dihydro-2H-1,5-benzothiazepine?
The InChIKey is BQEOGFCOJYZSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNOS/c1-4-6-7-16(5-2)10-18-13-8-12(17)14(19-3)9-15(13)20-11-16/h8-9,18H,4-7,10-11H2,1-3H3.
What are the key properties of 3-butyl-3-ethyl-7-fluoro-8-methoxy-4,5-dihydro-2H-1,5-benzothiazepine?
3-butyl-3-ethyl-7-fluoro-8-methoxy-4,5-dihydro-2H-1,5-benzothiazepine has a molecular weight of 297.44 g/mol, XLogP of 4.94, 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-8-methoxy-4,5-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 146268891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).