N-[7-(4-fluorophenyl)-2,9-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide

C23H22FN3O3S — CID 134514671

IUPACN-[7-(4-fluorophenyl)-2,9-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc2c(cc1C)C(c1ccc(F)cc1)=NCc1cc(=O)n(C)cc1-2
InChIInChI=1S/C23H22FN3O3S/c1-4-31(29,30)26-21-11-18-19(9-14(21)2)23(15-5-7-17(24)8-6-15)25-12-16-10-22(28)27(3)13-20(16)18/h5-11,13,26H,4,12H2,1-3H3
InChIKeyCORRZEWSBBRTQL-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.61
Rot. Bonds4

About N-[7-(4-fluorophenyl)-2,9-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide

N-[7-(4-fluorophenyl)-2,9-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide (PubChem CID 134514671) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is N-[7-(4-fluorophenyl)-2,9-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[7-(4-fluorophenyl)-2,9-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide
PubChem CID134514671
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC NameN-[7-(4-fluorophenyl)-2,9-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc2c(cc1C)C(c1ccc(F)cc1)=NCc1cc(=O)n(C)cc1-2
InChIInChI=1S/C23H22FN3O3S/c1-4-31(29,30)26-21-11-18-19(9-14(21)2)23(15-5-7-17(24)8-6-15)25-12-16-10-22(28)27(3)13-20(16)18/h5-11,13,26H,4,12H2,1-3H3
InChIKeyCORRZEWSBBRTQL-UHFFFAOYSA-N
XLogP3.61
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.61
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)-2,9-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide?
The IUPAC name of N-[7-(4-fluorophenyl)-2,9-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide (CID 134514671) is N-[7-(4-fluorophenyl)-2,9-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide.
What is the SMILES notation for N-[7-(4-fluorophenyl)-2,9-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide?
The canonical SMILES for N-[7-(4-fluorophenyl)-2,9-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide is CCS(=O)(=O)Nc1cc2c(cc1C)C(c1ccc(F)cc1)=NCc1cc(=O)n(C)cc1-2.
What is the InChIKey of N-[7-(4-fluorophenyl)-2,9-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide?
The InChIKey is CORRZEWSBBRTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-4-31(29,30)26-21-11-18-19(9-14(21)2)23(15-5-7-17(24)8-6-15)25-12-16-10-22(28)27(3)13-20(16)18/h5-11,13,26H,4,12H2,1-3H3.
What are the key properties of N-[7-(4-fluorophenyl)-2,9-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide?
N-[7-(4-fluorophenyl)-2,9-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide has a molecular weight of 439.51 g/mol, XLogP of 3.61, 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)-2,9-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide is sourced from PubChem (CID 134514671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).