5-(cyclopropylmethyl)-2-(3,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine

C20H21F2NOS — CID 45187126

IUPAC5-(cyclopropylmethyl)-2-(3,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCOc1ccc2c(c1)SC(c1ccc(F)c(F)c1)CCN2CC1CC1
InChIInChI=1S/C20H21F2NOS/c1-24-15-5-7-18-20(11-15)25-19(8-9-23(18)12-13-2-3-13)14-4-6-16(21)17(22)10-14/h4-7,10-11,13,19H,2-3,8-9,12H2,1H3
InChIKeyXRNYQCHIFODJDB-UHFFFAOYSA-N
MW361.46 g/mol
LogP5.43
Rot. Bonds4

About 5-(cyclopropylmethyl)-2-(3,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine

5-(cyclopropylmethyl)-2-(3,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 45187126) has the molecular formula C20H21F2NOS and a molecular weight of 361.46 g/mol. Its IUPAC name is 5-(cyclopropylmethyl)-2-(3,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

Compound Name5-(cyclopropylmethyl)-2-(3,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine
PubChem CID45187126
Molecular FormulaC20H21F2NOS
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name5-(cyclopropylmethyl)-2-(3,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCOc1ccc2c(c1)SC(c1ccc(F)c(F)c1)CCN2CC1CC1
InChIInChI=1S/C20H21F2NOS/c1-24-15-5-7-18-20(11-15)25-19(8-9-23(18)12-13-2-3-13)14-4-6-16(21)17(22)10-14/h4-7,10-11,13,19H,2-3,8-9,12H2,1H3
InChIKeyXRNYQCHIFODJDB-UHFFFAOYSA-N
XLogP5.43
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.46
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(cyclopropylmethyl)-2-(3,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethyl)-2-(3,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine?
The IUPAC name of 5-(cyclopropylmethyl)-2-(3,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine (CID 45187126) is 5-(cyclopropylmethyl)-2-(3,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine.
What is the SMILES notation for 5-(cyclopropylmethyl)-2-(3,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine?
The canonical SMILES for 5-(cyclopropylmethyl)-2-(3,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine is COc1ccc2c(c1)SC(c1ccc(F)c(F)c1)CCN2CC1CC1.
What is the InChIKey of 5-(cyclopropylmethyl)-2-(3,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine?
The InChIKey is XRNYQCHIFODJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NOS/c1-24-15-5-7-18-20(11-15)25-19(8-9-23(18)12-13-2-3-13)14-4-6-16(21)17(22)10-14/h4-7,10-11,13,19H,2-3,8-9,12H2,1H3.
What are the key properties of 5-(cyclopropylmethyl)-2-(3,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine?
5-(cyclopropylmethyl)-2-(3,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 361.46 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethyl)-2-(3,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 45187126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).