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

C24H23FN2O3S — CID 134514538

IUPAC(5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCCS(=O)(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@@H](C)N=C2c1ccc(F)cc1
InChIInChI=1S/C24H23FN2O3S/c1-4-31(29,30)14-16-5-10-19-21(11-16)22-13-27(3)23(28)12-20(22)15(2)26-24(19)17-6-8-18(25)9-7-17/h5-13,15H,4,14H2,1-3H3/t15-/m1/s1
InChIKeyUHMQGAPIFYFYCR-OAHLLOKOSA-N
MW438.52 g/mol
LogP4.04
Rot. Bonds4

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

(5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one (PubChem CID 134514538) has the molecular formula C24H23FN2O3S and a molecular weight of 438.52 g/mol. Its IUPAC name is (5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one.

Molecular Properties

Compound Name(5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
PubChem CID134514538
Molecular FormulaC24H23FN2O3S
Molecular Weight438.52 g/mol
Exact Mass438.14
IUPAC Name(5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCCS(=O)(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@@H](C)N=C2c1ccc(F)cc1
InChIInChI=1S/C24H23FN2O3S/c1-4-31(29,30)14-16-5-10-19-21(11-16)22-13-27(3)23(28)12-20(22)15(2)26-24(19)17-6-8-18(25)9-7-17/h5-13,15H,4,14H2,1-3H3/t15-/m1/s1
InChIKeyUHMQGAPIFYFYCR-OAHLLOKOSA-N
XLogP4.04
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The IUPAC name of (5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one (CID 134514538) is (5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one.
What is the SMILES notation for (5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The canonical SMILES for (5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one is CCS(=O)(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@@H](C)N=C2c1ccc(F)cc1.
What is the InChIKey of (5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The InChIKey is UHMQGAPIFYFYCR-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H23FN2O3S/c1-4-31(29,30)14-16-5-10-19-21(11-16)22-13-27(3)23(28)12-20(22)15(2)26-24(19)17-6-8-18(25)9-7-17/h5-13,15H,4,14H2,1-3H3/t15-/m1/s1.
What are the key properties of (5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
(5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one has a molecular weight of 438.52 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one is sourced from PubChem (CID 134514538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).