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

C23H21F2N3O3S — CID 134514297

IUPACN-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc2c(cc1F)C(c1ccc(F)cc1)=N[C@@H](C)c1cc(=O)n(C)cc1-2
InChIInChI=1S/C23H21F2N3O3S/c1-4-32(30,31)27-21-10-17-18(9-20(21)25)23(14-5-7-15(24)8-6-14)26-13(2)16-11-22(29)28(3)12-19(16)17/h5-13,27H,4H2,1-3H3/t13-/m0/s1
InChIKeyZUDURNRYJSYAIA-ZDUSSCGKSA-N
MW457.50 g/mol
LogP4.00
Rot. Bonds4

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

N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide (PubChem CID 134514297) has the molecular formula C23H21F2N3O3S and a molecular weight of 457.50 g/mol. Its IUPAC name is N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide
PubChem CID134514297
Molecular FormulaC23H21F2N3O3S
Molecular Weight457.50 g/mol
Exact Mass457.13
IUPAC NameN-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc2c(cc1F)C(c1ccc(F)cc1)=N[C@@H](C)c1cc(=O)n(C)cc1-2
InChIInChI=1S/C23H21F2N3O3S/c1-4-32(30,31)27-21-10-17-18(9-20(21)25)23(14-5-7-15(24)8-6-14)26-13(2)16-11-22(29)28(3)12-19(16)17/h5-13,27H,4H2,1-3H3/t13-/m0/s1
InChIKeyZUDURNRYJSYAIA-ZDUSSCGKSA-N
XLogP4.00
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide?
The IUPAC name of N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide (CID 134514297) is N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide.
What is the SMILES notation for N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide?
The canonical SMILES for N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide is CCS(=O)(=O)Nc1cc2c(cc1F)C(c1ccc(F)cc1)=N[C@@H](C)c1cc(=O)n(C)cc1-2.
What is the InChIKey of N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide?
The InChIKey is ZUDURNRYJSYAIA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H21F2N3O3S/c1-4-32(30,31)27-21-10-17-18(9-20(21)25)23(14-5-7-15(24)8-6-14)26-13(2)16-11-22(29)28(3)12-19(16)17/h5-13,27H,4H2,1-3H3/t13-/m0/s1.
What are the key properties of N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide?
N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide has a molecular weight of 457.50 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide is sourced from PubChem (CID 134514297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).