N-[7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide

C22H20FN3O3S — CID 134514622

IUPACN-[7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1ccc(F)cc1
InChIInChI=1S/C22H20FN3O3S/c1-3-30(28,29)25-17-8-9-18-19(11-17)20-13-26(2)21(27)10-15(20)12-24-22(18)14-4-6-16(23)7-5-14/h4-11,13,25H,3,12H2,1-2H3
InChIKeyMPWSGAMDWXDRBW-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.30
Rot. Bonds4

About N-[7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide

N-[7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide (PubChem CID 134514622) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide
PubChem CID134514622
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC NameN-[7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1ccc(F)cc1
InChIInChI=1S/C22H20FN3O3S/c1-3-30(28,29)25-17-8-9-18-19(11-17)20-13-26(2)21(27)10-15(20)12-24-22(18)14-4-6-16(23)7-5-14/h4-11,13,25H,3,12H2,1-2H3
InChIKeyMPWSGAMDWXDRBW-UHFFFAOYSA-N
XLogP3.30
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide?
The IUPAC name of N-[7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide (CID 134514622) is N-[7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide.
What is the SMILES notation for N-[7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide?
The canonical SMILES for N-[7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1ccc(F)cc1.
What is the InChIKey of N-[7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide?
The InChIKey is MPWSGAMDWXDRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c1-3-30(28,29)25-17-8-9-18-19(11-17)20-13-26(2)21(27)10-15(20)12-24-22(18)14-4-6-16(23)7-5-14/h4-11,13,25H,3,12H2,1-2H3.
What are the key properties of N-[7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide?
N-[7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide has a molecular weight of 425.49 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide is sourced from PubChem (CID 134514622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).