(5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one

C23H21FN2O3S — CID 134514325

IUPAC(5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESC[C@@H]1N=C(c2ccc(F)cc2)c2ccc(CS(C)(=O)=O)cc2-c2cn(C)c(=O)cc21
InChIInChI=1S/C23H21FN2O3S/c1-14-19-11-22(27)26(2)12-21(19)20-10-15(13-30(3,28)29)4-9-18(20)23(25-14)16-5-7-17(24)8-6-16/h4-12,14H,13H2,1-3H3/t14-/m0/s1
InChIKeyDNIVTKHOJHZDHK-AWEZNQCLSA-N
MW424.50 g/mol
LogP3.65
Rot. Bonds3

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

(5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one (PubChem CID 134514325) has the molecular formula C23H21FN2O3S and a molecular weight of 424.50 g/mol. Its IUPAC name is (5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one.

Molecular Properties

Compound Name(5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one
PubChem CID134514325
Molecular FormulaC23H21FN2O3S
Molecular Weight424.50 g/mol
Exact Mass424.13
IUPAC Name(5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESC[C@@H]1N=C(c2ccc(F)cc2)c2ccc(CS(C)(=O)=O)cc2-c2cn(C)c(=O)cc21
InChIInChI=1S/C23H21FN2O3S/c1-14-19-11-22(27)26(2)12-21(19)20-10-15(13-30(3,28)29)4-9-18(20)23(25-14)16-5-7-17(24)8-6-16/h4-12,14H,13H2,1-3H3/t14-/m0/s1
InChIKeyDNIVTKHOJHZDHK-AWEZNQCLSA-N
XLogP3.65
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one?
The IUPAC name of (5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one (CID 134514325) is (5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one.
What is the SMILES notation for (5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one?
The canonical SMILES for (5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one is C[C@@H]1N=C(c2ccc(F)cc2)c2ccc(CS(C)(=O)=O)cc2-c2cn(C)c(=O)cc21.
What is the InChIKey of (5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one?
The InChIKey is DNIVTKHOJHZDHK-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21FN2O3S/c1-14-19-11-22(27)26(2)12-21(19)20-10-15(13-30(3,28)29)4-9-18(20)23(25-14)16-5-7-17(24)8-6-16/h4-12,14H,13H2,1-3H3/t14-/m0/s1.
What are the key properties of (5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one?
(5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one has a molecular weight of 424.50 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(4-fluorophenyl)-2,5-dimethyl-10-(methylsulfonylmethyl)-5H-pyrido[4,3-d][2]benzazepin-3-one is sourced from PubChem (CID 134514325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).