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

C24H23F2N3O3S — CID 134514309

IUPACN-[(5S)-5-ethyl-9-fluoro-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide
SMILESCC[C@@H]1N=C(c2ccc(F)cc2)c2cc(F)c(NS(=O)(=O)CC)cc2-c2cn(C)c(=O)cc21
InChIInChI=1S/C24H23F2N3O3S/c1-4-21-17-12-23(30)29(3)13-19(17)16-11-22(28-33(31,32)5-2)20(26)10-18(16)24(27-21)14-6-8-15(25)9-7-14/h6-13,21,28H,4-5H2,1-3H3/t21-/m0/s1
InChIKeyIPFYVGCYTINHSL-NRFANRHFSA-N
MW471.53 g/mol
LogP4.39
Rot. Bonds5

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

N-[(5S)-5-ethyl-9-fluoro-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide (PubChem CID 134514309) has the molecular formula C24H23F2N3O3S and a molecular weight of 471.53 g/mol. Its IUPAC name is N-[(5S)-5-ethyl-9-fluoro-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(5S)-5-ethyl-9-fluoro-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide
PubChem CID134514309
Molecular FormulaC24H23F2N3O3S
Molecular Weight471.53 g/mol
Exact Mass471.14
IUPAC NameN-[(5S)-5-ethyl-9-fluoro-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide
SMILESCC[C@@H]1N=C(c2ccc(F)cc2)c2cc(F)c(NS(=O)(=O)CC)cc2-c2cn(C)c(=O)cc21
InChIInChI=1S/C24H23F2N3O3S/c1-4-21-17-12-23(30)29(3)13-19(17)16-11-22(28-33(31,32)5-2)20(26)10-18(16)24(27-21)14-6-8-15(25)9-7-14/h6-13,21,28H,4-5H2,1-3H3/t21-/m0/s1
InChIKeyIPFYVGCYTINHSL-NRFANRHFSA-N
XLogP4.39
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-ethyl-9-fluoro-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide?
The IUPAC name of N-[(5S)-5-ethyl-9-fluoro-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide (CID 134514309) is N-[(5S)-5-ethyl-9-fluoro-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide.
What is the SMILES notation for N-[(5S)-5-ethyl-9-fluoro-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide?
The canonical SMILES for N-[(5S)-5-ethyl-9-fluoro-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide is CC[C@@H]1N=C(c2ccc(F)cc2)c2cc(F)c(NS(=O)(=O)CC)cc2-c2cn(C)c(=O)cc21.
What is the InChIKey of N-[(5S)-5-ethyl-9-fluoro-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide?
The InChIKey is IPFYVGCYTINHSL-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23F2N3O3S/c1-4-21-17-12-23(30)29(3)13-19(17)16-11-22(28-33(31,32)5-2)20(26)10-18(16)24(27-21)14-6-8-15(25)9-7-14/h6-13,21,28H,4-5H2,1-3H3/t21-/m0/s1.
What are the key properties of N-[(5S)-5-ethyl-9-fluoro-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide?
N-[(5S)-5-ethyl-9-fluoro-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide has a molecular weight of 471.53 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-ethyl-9-fluoro-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]ethanesulfonamide is sourced from PubChem (CID 134514309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).