6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide

C21H15FN2O2S — CID 58871826

IUPAC6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCONC(=O)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2
InChIInChI=1S/C21H15FN2O2S/c1-26-24-21(25)14-8-11-19-17(12-14)23-20(13-6-9-15(22)10-7-13)16-4-2-3-5-18(16)27-19/h2-12H,1H3,(H,24,25)
InChIKeySEJBLWLHQSJFHQ-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.75
Rot. Bonds3

About 6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide

6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 58871826) has the molecular formula C21H15FN2O2S and a molecular weight of 378.43 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID58871826
Molecular FormulaC21H15FN2O2S
Molecular Weight378.43 g/mol
Exact Mass378.08
IUPAC Name6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCONC(=O)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2
InChIInChI=1S/C21H15FN2O2S/c1-26-24-21(25)14-8-11-19-17(12-14)23-20(13-6-9-15(22)10-7-13)16-4-2-3-5-18(16)27-19/h2-12H,1H3,(H,24,25)
InChIKeySEJBLWLHQSJFHQ-UHFFFAOYSA-N
XLogP4.75
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-Phenylpropyl)-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990348
N-Benzyl-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990544
N,2,11-trimethyldibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 15990577
2-Methyl-N-(2-phenylethyl)-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990322
11-Ethyl-N-(4-fluorobenzyl)-2-methyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 20851314
N~8~-methyl-11-propyldibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 6621639
N-(4-Fluorobenzyl)-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 20851361
11-Methyl-N-(2-phenylethyl)dibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 6621637
11-methyl-N~8~-(4-methylbenzyl)dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 6621814
11-Methyl-N-(1-phenylethyl)dibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 6621838
11-Ethyl-N-(4-fluorobenzyl)dibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 20967462
6-(4-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 16223889

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide (CID 58871826) is 6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide is CONC(=O)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2.
What is the InChIKey of 6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is SEJBLWLHQSJFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O2S/c1-26-24-21(25)14-8-11-19-17(12-14)23-20(13-6-9-15(22)10-7-13)16-4-2-3-5-18(16)27-19/h2-12H,1H3,(H,24,25).
What are the key properties of 6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide?
6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 58871826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).