2-(3-fluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine

C20H21F4NOS — CID 45215744

IUPAC2-(3-fluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCOc1ccc2c(c1)SC(c1cccc(F)c1)CCN2CCCC(F)(F)F
InChIInChI=1S/C20H21F4NOS/c1-26-16-6-7-17-19(13-16)27-18(14-4-2-5-15(21)12-14)8-11-25(17)10-3-9-20(22,23)24/h2,4-7,12-13,18H,3,8-11H2,1H3
InChIKeyRGTJNWBBBNTRBE-UHFFFAOYSA-N
MW399.45 g/mol
LogP6.22
Rot. Bonds5

About 2-(3-fluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine

2-(3-fluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 45215744) has the molecular formula C20H21F4NOS and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

Compound Name2-(3-fluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine
PubChem CID45215744
Molecular FormulaC20H21F4NOS
Molecular Weight399.45 g/mol
Exact Mass399.13
IUPAC Name2-(3-fluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCOc1ccc2c(c1)SC(c1cccc(F)c1)CCN2CCCC(F)(F)F
InChIInChI=1S/C20H21F4NOS/c1-26-16-6-7-17-19(13-16)27-18(14-4-2-5-15(21)12-14)8-11-25(17)10-3-9-20(22,23)24/h2,4-7,12-13,18H,3,8-11H2,1H3
InChIKeyRGTJNWBBBNTRBE-UHFFFAOYSA-N
XLogP6.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 56.22
H-Bond Donors ≤ 50
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 2-(3-fluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine?
The IUPAC name of 2-(3-fluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine (CID 45215744) is 2-(3-fluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine.
What is the SMILES notation for 2-(3-fluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine?
The canonical SMILES for 2-(3-fluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine is COc1ccc2c(c1)SC(c1cccc(F)c1)CCN2CCCC(F)(F)F.
What is the InChIKey of 2-(3-fluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine?
The InChIKey is RGTJNWBBBNTRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4NOS/c1-26-16-6-7-17-19(13-16)27-18(14-4-2-5-15(21)12-14)8-11-25(17)10-3-9-20(22,23)24/h2,4-7,12-13,18H,3,8-11H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine?
2-(3-fluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 399.45 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 45215744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).