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

C22H19FN2O3S — CID 134514013

IUPAC7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCn1cc2c(cc1=O)CN=C(c1ccc(F)cc1)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C22H19FN2O3S/c1-25-12-20-16(10-21(25)26)11-24-22(15-4-6-17(23)7-5-15)18-8-3-14(9-19(18)20)13-29(2,27)28/h3-10,12H,11,13H2,1-2H3
InChIKeyVXTZUWFTLHEROK-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.09
Rot. Bonds3

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

7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one (PubChem CID 134514013) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one.

Molecular Properties

Compound Name7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one
PubChem CID134514013
Molecular FormulaC22H19FN2O3S
Molecular Weight410.47 g/mol
Exact Mass410.11
IUPAC Name7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCn1cc2c(cc1=O)CN=C(c1ccc(F)cc1)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C22H19FN2O3S/c1-25-12-20-16(10-21(25)26)11-24-22(15-4-6-17(23)7-5-15)18-8-3-14(9-19(18)20)13-29(2,27)28/h3-10,12H,11,13H2,1-2H3
InChIKeyVXTZUWFTLHEROK-UHFFFAOYSA-N
XLogP3.09
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one?
The IUPAC name of 7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one (CID 134514013) is 7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one.
What is the SMILES notation for 7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one?
The canonical SMILES for 7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one is Cn1cc2c(cc1=O)CN=C(c1ccc(F)cc1)c1ccc(CS(C)(=O)=O)cc1-2.
What is the InChIKey of 7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one?
The InChIKey is VXTZUWFTLHEROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-25-12-20-16(10-21(25)26)11-24-22(15-4-6-17(23)7-5-15)18-8-3-14(9-19(18)20)13-29(2,27)28/h3-10,12H,11,13H2,1-2H3.
What are the key properties of 7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one?
7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one has a molecular weight of 410.47 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one is sourced from PubChem (CID 134514013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).