(11R)-N-(2-cyanoethyl)-5-[(4-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C25H20FN3O3S — CID 92662952

IUPAC(11R)-N-(2-cyanoethyl)-5-[(4-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN(CCC#N)C(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S@]2=O
InChIInChI=1S/C25H20FN3O3S/c1-28(14-4-13-27)24(30)18-9-12-23-21(15-18)29(16-17-7-10-19(26)11-8-17)25(31)20-5-2-3-6-22(20)33(23)32/h2-3,5-12,15H,4,14,16H2,1H3/t33-/m1/s1
InChIKeySUJJQUQOFPWLKC-MGBGTMOVSA-N
MW461.52 g/mol
LogP4.14
Rot. Bonds5

About (11R)-N-(2-cyanoethyl)-5-[(4-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

(11R)-N-(2-cyanoethyl)-5-[(4-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 92662952) has the molecular formula C25H20FN3O3S and a molecular weight of 461.52 g/mol. Its IUPAC name is (11R)-N-(2-cyanoethyl)-5-[(4-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name(11R)-N-(2-cyanoethyl)-5-[(4-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID92662952
Molecular FormulaC25H20FN3O3S
Molecular Weight461.52 g/mol
Exact Mass461.12
IUPAC Name(11R)-N-(2-cyanoethyl)-5-[(4-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN(CCC#N)C(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S@]2=O
InChIInChI=1S/C25H20FN3O3S/c1-28(14-4-13-27)24(30)18-9-12-23-21(15-18)29(16-17-7-10-19(26)11-8-17)25(31)20-5-2-3-6-22(20)33(23)32/h2-3,5-12,15H,4,14,16H2,1H3/t33-/m1/s1
InChIKeySUJJQUQOFPWLKC-MGBGTMOVSA-N
XLogP4.14
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11R)-N-(2-cyanoethyl)-5-[(4-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of (11R)-N-(2-cyanoethyl)-5-[(4-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 92662952) is (11R)-N-(2-cyanoethyl)-5-[(4-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for (11R)-N-(2-cyanoethyl)-5-[(4-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for (11R)-N-(2-cyanoethyl)-5-[(4-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CN(CCC#N)C(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S@]2=O.
What is the InChIKey of (11R)-N-(2-cyanoethyl)-5-[(4-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is SUJJQUQOFPWLKC-MGBGTMOVSA-N. The full InChI is InChI=1S/C25H20FN3O3S/c1-28(14-4-13-27)24(30)18-9-12-23-21(15-18)29(16-17-7-10-19(26)11-8-17)25(31)20-5-2-3-6-22(20)33(23)32/h2-3,5-12,15H,4,14,16H2,1H3/t33-/m1/s1.
What are the key properties of (11R)-N-(2-cyanoethyl)-5-[(4-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
(11R)-N-(2-cyanoethyl)-5-[(4-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 461.52 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-N-(2-cyanoethyl)-5-[(4-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 92662952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).