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

C26H23FN2OS — CID 58871819

IUPACN-cyclohexyl-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NC1CCCCC1)c1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2
InChIInChI=1S/C26H23FN2OS/c27-19-8-6-7-17(15-19)25-21-11-4-5-12-23(21)31-24-14-13-18(16-22(24)29-25)26(30)28-20-9-2-1-3-10-20/h4-8,11-16,20H,1-3,9-10H2,(H,28,30)
InChIKeyOBJYFHOQZHWJMP-UHFFFAOYSA-N
MW430.55 g/mol
LogP6.52
Rot. Bonds3

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

N-cyclohexyl-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 58871819) has the molecular formula C26H23FN2OS and a molecular weight of 430.55 g/mol. Its IUPAC name is N-cyclohexyl-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID58871819
Molecular FormulaC26H23FN2OS
Molecular Weight430.55 g/mol
Exact Mass430.15
IUPAC NameN-cyclohexyl-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NC1CCCCC1)c1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2
InChIInChI=1S/C26H23FN2OS/c27-19-8-6-7-17(15-19)25-21-11-4-5-12-23(21)31-24-14-13-18(16-22(24)29-25)26(30)28-20-9-2-1-3-10-20/h4-8,11-16,20H,1-3,9-10H2,(H,28,30)
InChIKeyOBJYFHOQZHWJMP-UHFFFAOYSA-N
XLogP6.52
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-cyclohexyl-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 58871819) is N-cyclohexyl-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-cyclohexyl-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NC1CCCCC1)c1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2.
What is the InChIKey of N-cyclohexyl-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is OBJYFHOQZHWJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2OS/c27-19-8-6-7-17(15-19)25-21-11-4-5-12-23(21)31-24-14-13-18(16-22(24)29-25)26(30)28-20-9-2-1-3-10-20/h4-8,11-16,20H,1-3,9-10H2,(H,28,30).
What are the key properties of N-cyclohexyl-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
N-cyclohexyl-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 430.55 g/mol, XLogP of 6.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 58871819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).