10-(ethylsulfonylmethyl)-2-methyl-7-(2,4,6-trifluorophenyl)-5H-pyrido[4,3-d][2]benzazepin-3-one

C23H19F3N2O3S — CID 146240548

IUPAC10-(ethylsulfonylmethyl)-2-methyl-7-(2,4,6-trifluorophenyl)-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCCS(=O)(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1c(F)cc(F)cc1F
InChIInChI=1S/C23H19F3N2O3S/c1-3-32(30,31)12-13-4-5-16-17(6-13)18-11-28(2)21(29)7-14(18)10-27-23(16)22-19(25)8-15(24)9-20(22)26/h4-9,11H,3,10,12H2,1-2H3
InChIKeyFVEKVFQEFBVFHX-UHFFFAOYSA-N
MW460.48 g/mol
LogP3.76
Rot. Bonds4

About 10-(ethylsulfonylmethyl)-2-methyl-7-(2,4,6-trifluorophenyl)-5H-pyrido[4,3-d][2]benzazepin-3-one

10-(ethylsulfonylmethyl)-2-methyl-7-(2,4,6-trifluorophenyl)-5H-pyrido[4,3-d][2]benzazepin-3-one (PubChem CID 146240548) has the molecular formula C23H19F3N2O3S and a molecular weight of 460.48 g/mol. Its IUPAC name is 10-(ethylsulfonylmethyl)-2-methyl-7-(2,4,6-trifluorophenyl)-5H-pyrido[4,3-d][2]benzazepin-3-one.

Molecular Properties

Compound Name10-(ethylsulfonylmethyl)-2-methyl-7-(2,4,6-trifluorophenyl)-5H-pyrido[4,3-d][2]benzazepin-3-one
PubChem CID146240548
Molecular FormulaC23H19F3N2O3S
Molecular Weight460.48 g/mol
Exact Mass460.11
IUPAC Name10-(ethylsulfonylmethyl)-2-methyl-7-(2,4,6-trifluorophenyl)-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCCS(=O)(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1c(F)cc(F)cc1F
InChIInChI=1S/C23H19F3N2O3S/c1-3-32(30,31)12-13-4-5-16-17(6-13)18-11-28(2)21(29)7-14(18)10-27-23(16)22-19(25)8-15(24)9-20(22)26/h4-9,11H,3,10,12H2,1-2H3
InChIKeyFVEKVFQEFBVFHX-UHFFFAOYSA-N
XLogP3.76
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-(ethylsulfonylmethyl)-2-methyl-7-(2,4,6-trifluorophenyl)-5H-pyrido[4,3-d][2]benzazepin-3-one?
The IUPAC name of 10-(ethylsulfonylmethyl)-2-methyl-7-(2,4,6-trifluorophenyl)-5H-pyrido[4,3-d][2]benzazepin-3-one (CID 146240548) is 10-(ethylsulfonylmethyl)-2-methyl-7-(2,4,6-trifluorophenyl)-5H-pyrido[4,3-d][2]benzazepin-3-one.
What is the SMILES notation for 10-(ethylsulfonylmethyl)-2-methyl-7-(2,4,6-trifluorophenyl)-5H-pyrido[4,3-d][2]benzazepin-3-one?
The canonical SMILES for 10-(ethylsulfonylmethyl)-2-methyl-7-(2,4,6-trifluorophenyl)-5H-pyrido[4,3-d][2]benzazepin-3-one is CCS(=O)(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1c(F)cc(F)cc1F.
What is the InChIKey of 10-(ethylsulfonylmethyl)-2-methyl-7-(2,4,6-trifluorophenyl)-5H-pyrido[4,3-d][2]benzazepin-3-one?
The InChIKey is FVEKVFQEFBVFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3S/c1-3-32(30,31)12-13-4-5-16-17(6-13)18-11-28(2)21(29)7-14(18)10-27-23(16)22-19(25)8-15(24)9-20(22)26/h4-9,11H,3,10,12H2,1-2H3.
What are the key properties of 10-(ethylsulfonylmethyl)-2-methyl-7-(2,4,6-trifluorophenyl)-5H-pyrido[4,3-d][2]benzazepin-3-one?
10-(ethylsulfonylmethyl)-2-methyl-7-(2,4,6-trifluorophenyl)-5H-pyrido[4,3-d][2]benzazepin-3-one has a molecular weight of 460.48 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(ethylsulfonylmethyl)-2-methyl-7-(2,4,6-trifluorophenyl)-5H-pyrido[4,3-d][2]benzazepin-3-one is sourced from PubChem (CID 146240548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).