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

C24H20FN3OS — CID 58872430

IUPAC6-(3-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NN1CCCC1)c1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2
InChIInChI=1S/C24H20FN3OS/c25-18-7-5-6-16(14-18)23-19-8-1-2-9-21(19)30-22-11-10-17(15-20(22)26-23)24(29)27-28-12-3-4-13-28/h1-2,5-11,14-15H,3-4,12-13H2,(H,27,29)
InChIKeyJEEZHNKLFOVQFC-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.20
Rot. Bonds3

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

6-(3-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 58872430) has the molecular formula C24H20FN3OS and a molecular weight of 417.51 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-(3-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID58872430
Molecular FormulaC24H20FN3OS
Molecular Weight417.51 g/mol
Exact Mass417.13
IUPAC Name6-(3-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NN1CCCC1)c1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2
InChIInChI=1S/C24H20FN3OS/c25-18-7-5-6-16(14-18)23-19-8-1-2-9-21(19)30-22-11-10-17(15-20(22)26-23)24(29)27-28-12-3-4-13-28/h1-2,5-11,14-15H,3-4,12-13H2,(H,27,29)
InChIKeyJEEZHNKLFOVQFC-UHFFFAOYSA-N
XLogP5.20
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(azepan-1-yl)-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872140
N-(azepan-1-yl)-6-(3-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482707
6-(3-bromophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871970
N-(azepan-1-yl)-6-(3-fluorophenyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide
CID 25012184
6-(3,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane
CID 145482576
6-(3-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482485
N-(azepan-1-yl)-4-(3-methylphenyl)-3H-imidazo[4,5-b][1,5]benzothiazepine-7-carboxamide;molecular hydrogen
CID 143659239
2,3-diamino-N-(azepan-1-yl)-4-pyridin-3-yl-1,5-benzothiazepine-7-carboxamide
CID 143659268
6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482894
N-butyl-9-chloro-6-(2,4-dichlorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-butyl-6-(2,4-dichlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(2,4-dichlorophenyl)-9-fluoro-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 159253335
6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817633
N-(azepan-1-yl)-6-piperidin-1-ylpyrido[2,3-b][1,4]benzothiazepine-3-carboxamide
CID 25012189

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-(3-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 58872430) is 6-(3-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-(3-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-(3-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NN1CCCC1)c1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2.
What is the InChIKey of 6-(3-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is JEEZHNKLFOVQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3OS/c25-18-7-5-6-16(14-18)23-19-8-1-2-9-21(19)30-22-11-10-17(15-20(22)26-23)24(29)27-28-12-3-4-13-28/h1-2,5-11,14-15H,3-4,12-13H2,(H,27,29).
What are the key properties of 6-(3-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
6-(3-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 58872430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).