(5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one

C24H20F4N2O3S — CID 134514095

IUPAC(5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCCS(=O)(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C(F)(F)F)N=C2c1ccc(F)cc1
InChIInChI=1S/C24H20F4N2O3S/c1-3-34(32,33)13-14-4-9-17-18(10-14)20-12-30(2)21(31)11-19(20)23(24(26,27)28)29-22(17)15-5-7-16(25)8-6-15/h4-12,23H,3,13H2,1-2H3/t23-/m1/s1
InChIKeyOWOXFXNEISFLEY-HSZRJFAPSA-N
MW492.49 g/mol
LogP4.58
Rot. Bonds4

About (5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one

(5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one (PubChem CID 134514095) has the molecular formula C24H20F4N2O3S and a molecular weight of 492.49 g/mol. Its IUPAC name is (5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one.

Molecular Properties

Compound Name(5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one
PubChem CID134514095
Molecular FormulaC24H20F4N2O3S
Molecular Weight492.49 g/mol
Exact Mass492.11
IUPAC Name(5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCCS(=O)(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C(F)(F)F)N=C2c1ccc(F)cc1
InChIInChI=1S/C24H20F4N2O3S/c1-3-34(32,33)13-14-4-9-17-18(10-14)20-12-30(2)21(31)11-19(20)23(24(26,27)28)29-22(17)15-5-7-16(25)8-6-15/h4-12,23H,3,13H2,1-2H3/t23-/m1/s1
InChIKeyOWOXFXNEISFLEY-HSZRJFAPSA-N
XLogP4.58
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one?
The IUPAC name of (5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one (CID 134514095) is (5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one.
What is the SMILES notation for (5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one?
The canonical SMILES for (5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one is CCS(=O)(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C(F)(F)F)N=C2c1ccc(F)cc1.
What is the InChIKey of (5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one?
The InChIKey is OWOXFXNEISFLEY-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H20F4N2O3S/c1-3-34(32,33)13-14-4-9-17-18(10-14)20-12-30(2)21(31)11-19(20)23(24(26,27)28)29-22(17)15-5-7-16(25)8-6-15/h4-12,23H,3,13H2,1-2H3/t23-/m1/s1.
What are the key properties of (5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one?
(5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one has a molecular weight of 492.49 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one is sourced from PubChem (CID 134514095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).