(6R)-6-(2-methoxyphenyl)-11-methyl-9-oxo-2-(trifluoromethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid

C23H18F3NO4S — CID 125177773

IUPAC(6R)-6-(2-methoxyphenyl)-11-methyl-9-oxo-2-(trifluoromethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid
SMILESCOc1ccccc1[C@H]1Cc2c(C(=O)O)c(=O)cc(C)n2-c2cc(C(F)(F)F)ccc2S1
InChIInChI=1S/C23H18F3NO4S/c1-12-9-17(28)21(22(29)30)16-11-20(14-5-3-4-6-18(14)31-2)32-19-8-7-13(23(24,25)26)10-15(19)27(12)16/h3-10,20H,11H2,1-2H3,(H,29,30)/t20-/m1/s1
InChIKeyUEJVETKAARVGOG-HXUWFJFHSA-N
MW461.46 g/mol
LogP5.26
Rot. Bonds3

About (6R)-6-(2-methoxyphenyl)-11-methyl-9-oxo-2-(trifluoromethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid

(6R)-6-(2-methoxyphenyl)-11-methyl-9-oxo-2-(trifluoromethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid (PubChem CID 125177773) has the molecular formula C23H18F3NO4S and a molecular weight of 461.46 g/mol. Its IUPAC name is (6R)-6-(2-methoxyphenyl)-11-methyl-9-oxo-2-(trifluoromethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid.

Molecular Properties

Compound Name(6R)-6-(2-methoxyphenyl)-11-methyl-9-oxo-2-(trifluoromethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid
PubChem CID125177773
Molecular FormulaC23H18F3NO4S
Molecular Weight461.46 g/mol
Exact Mass461.09
IUPAC Name(6R)-6-(2-methoxyphenyl)-11-methyl-9-oxo-2-(trifluoromethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid
SMILESCOc1ccccc1[C@H]1Cc2c(C(=O)O)c(=O)cc(C)n2-c2cc(C(F)(F)F)ccc2S1
InChIInChI=1S/C23H18F3NO4S/c1-12-9-17(28)21(22(29)30)16-11-20(14-5-3-4-6-18(14)31-2)32-19-8-7-13(23(24,25)26)10-15(19)27(12)16/h3-10,20H,11H2,1-2H3,(H,29,30)/t20-/m1/s1
InChIKeyUEJVETKAARVGOG-HXUWFJFHSA-N
XLogP5.26
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.46
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(2-methoxyphenyl)-11-methyl-9-oxo-2-(trifluoromethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid?
The IUPAC name of (6R)-6-(2-methoxyphenyl)-11-methyl-9-oxo-2-(trifluoromethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid (CID 125177773) is (6R)-6-(2-methoxyphenyl)-11-methyl-9-oxo-2-(trifluoromethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid.
What is the SMILES notation for (6R)-6-(2-methoxyphenyl)-11-methyl-9-oxo-2-(trifluoromethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid?
The canonical SMILES for (6R)-6-(2-methoxyphenyl)-11-methyl-9-oxo-2-(trifluoromethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid is COc1ccccc1[C@H]1Cc2c(C(=O)O)c(=O)cc(C)n2-c2cc(C(F)(F)F)ccc2S1.
What is the InChIKey of (6R)-6-(2-methoxyphenyl)-11-methyl-9-oxo-2-(trifluoromethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid?
The InChIKey is UEJVETKAARVGOG-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H18F3NO4S/c1-12-9-17(28)21(22(29)30)16-11-20(14-5-3-4-6-18(14)31-2)32-19-8-7-13(23(24,25)26)10-15(19)27(12)16/h3-10,20H,11H2,1-2H3,(H,29,30)/t20-/m1/s1.
What are the key properties of (6R)-6-(2-methoxyphenyl)-11-methyl-9-oxo-2-(trifluoromethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid?
(6R)-6-(2-methoxyphenyl)-11-methyl-9-oxo-2-(trifluoromethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid has a molecular weight of 461.46 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(2-methoxyphenyl)-11-methyl-9-oxo-2-(trifluoromethyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid is sourced from PubChem (CID 125177773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).