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

C22H20FN3O3S — CID 139484632

IUPAC[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide
SMILESC[C@@H]1N=C(c2ccc(F)cc2)c2ccc(CS(N)(=O)=O)cc2-c2cn(C)c(=O)cc21
InChIInChI=1S/C22H20FN3O3S/c1-13-18-10-21(27)26(2)11-20(18)19-9-14(12-30(24,28)29)3-8-17(19)22(25-13)15-4-6-16(23)7-5-15/h3-11,13H,12H2,1-2H3,(H2,24,28,29)/t13-/m0/s1
InChIKeyRQPRFKXHXOIZOL-ZDUSSCGKSA-N
MW425.49 g/mol
LogP2.89
Rot. Bonds3

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

[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide (PubChem CID 139484632) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is [(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide.

Molecular Properties

Compound Name[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide
PubChem CID139484632
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC Name[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide
SMILESC[C@@H]1N=C(c2ccc(F)cc2)c2ccc(CS(N)(=O)=O)cc2-c2cn(C)c(=O)cc21
InChIInChI=1S/C22H20FN3O3S/c1-13-18-10-21(27)26(2)11-20(18)19-9-14(12-30(24,28)29)3-8-17(19)22(25-13)15-4-6-16(23)7-5-15/h3-11,13H,12H2,1-2H3,(H2,24,28,29)/t13-/m0/s1
InChIKeyRQPRFKXHXOIZOL-ZDUSSCGKSA-N
XLogP2.89
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide?
The IUPAC name of [(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide (CID 139484632) is [(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide.
What is the SMILES notation for [(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide?
The canonical SMILES for [(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide is C[C@@H]1N=C(c2ccc(F)cc2)c2ccc(CS(N)(=O)=O)cc2-c2cn(C)c(=O)cc21.
What is the InChIKey of [(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide?
The InChIKey is RQPRFKXHXOIZOL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c1-13-18-10-21(27)26(2)11-20(18)19-9-14(12-30(24,28)29)3-8-17(19)22(25-13)15-4-6-16(23)7-5-15/h3-11,13H,12H2,1-2H3,(H2,24,28,29)/t13-/m0/s1.
What are the key properties of [(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide?
[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide has a molecular weight of 425.49 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide is sourced from PubChem (CID 139484632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).