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

C23H20F2N2O3S — CID 134514488

IUPAC7-(2,4-difluorophenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCCS(=O)(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1ccc(F)cc1F
InChIInChI=1S/C23H20F2N2O3S/c1-3-31(29,30)13-14-4-6-17-19(8-14)20-12-27(2)22(28)9-15(20)11-26-23(17)18-7-5-16(24)10-21(18)25/h4-10,12H,3,11,13H2,1-2H3
InChIKeyOXZMGFOTDMCZHA-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.62
Rot. Bonds4

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

7-(2,4-difluorophenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one (PubChem CID 134514488) has the molecular formula C23H20F2N2O3S and a molecular weight of 442.49 g/mol. Its IUPAC name is 7-(2,4-difluorophenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one.

Molecular Properties

Compound Name7-(2,4-difluorophenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
PubChem CID134514488
Molecular FormulaC23H20F2N2O3S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name7-(2,4-difluorophenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCCS(=O)(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1ccc(F)cc1F
InChIInChI=1S/C23H20F2N2O3S/c1-3-31(29,30)13-14-4-6-17-19(8-14)20-12-27(2)22(28)9-15(20)11-26-23(17)18-7-5-16(24)10-21(18)25/h4-10,12H,3,11,13H2,1-2H3
InChIKeyOXZMGFOTDMCZHA-UHFFFAOYSA-N
XLogP3.62
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-difluorophenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The IUPAC name of 7-(2,4-difluorophenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one (CID 134514488) is 7-(2,4-difluorophenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one.
What is the SMILES notation for 7-(2,4-difluorophenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The canonical SMILES for 7-(2,4-difluorophenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one is CCS(=O)(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1ccc(F)cc1F.
What is the InChIKey of 7-(2,4-difluorophenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The InChIKey is OXZMGFOTDMCZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O3S/c1-3-31(29,30)13-14-4-6-17-19(8-14)20-12-27(2)22(28)9-15(20)11-26-23(17)18-7-5-16(24)10-21(18)25/h4-10,12H,3,11,13H2,1-2H3.
What are the key properties of 7-(2,4-difluorophenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
7-(2,4-difluorophenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one has a molecular weight of 442.49 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-difluorophenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one is sourced from PubChem (CID 134514488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).