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

C23H21FN2O3S — CID 134514092

IUPAC9-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCCS(=O)(=O)Cc1ccc2c(c1)C(c1ccc(F)cc1)=NCc1cc(=O)n(C)cc1-2
InChIInChI=1S/C23H21FN2O3S/c1-3-30(28,29)14-15-4-9-19-20(10-15)23(16-5-7-18(24)8-6-16)25-12-17-11-22(27)26(2)13-21(17)19/h4-11,13H,3,12,14H2,1-2H3
InChIKeyCHLVICCMJVMDSA-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.48
Rot. Bonds4

About 9-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one

9-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one (PubChem CID 134514092) has the molecular formula C23H21FN2O3S and a molecular weight of 424.50 g/mol. Its IUPAC name is 9-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one.

Molecular Properties

Compound Name9-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
PubChem CID134514092
Molecular FormulaC23H21FN2O3S
Molecular Weight424.50 g/mol
Exact Mass424.13
IUPAC Name9-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCCS(=O)(=O)Cc1ccc2c(c1)C(c1ccc(F)cc1)=NCc1cc(=O)n(C)cc1-2
InChIInChI=1S/C23H21FN2O3S/c1-3-30(28,29)14-15-4-9-19-20(10-15)23(16-5-7-18(24)8-6-16)25-12-17-11-22(27)26(2)13-21(17)19/h4-11,13H,3,12,14H2,1-2H3
InChIKeyCHLVICCMJVMDSA-UHFFFAOYSA-N
XLogP3.48
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The IUPAC name of 9-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one (CID 134514092) is 9-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one.
What is the SMILES notation for 9-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The canonical SMILES for 9-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one is CCS(=O)(=O)Cc1ccc2c(c1)C(c1ccc(F)cc1)=NCc1cc(=O)n(C)cc1-2.
What is the InChIKey of 9-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The InChIKey is CHLVICCMJVMDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3S/c1-3-30(28,29)14-15-4-9-19-20(10-15)23(16-5-7-18(24)8-6-16)25-12-17-11-22(27)26(2)13-21(17)19/h4-11,13H,3,12,14H2,1-2H3.
What are the key properties of 9-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
9-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one has a molecular weight of 424.50 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one is sourced from PubChem (CID 134514092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).