(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

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

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Related Compounds

(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one;hydrate
CID 142346532
10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
CID 139493548
(5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide
CID 134514275
2-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylpropane-2-sulfonamide
CID 139484695
N-ethyl-2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide
CID 134514610
(5S)-10-amino-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
CID 134514590
(5S)-10-amino-7-(4-fluorophenyl)-2,5,9-trimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
CID 134514167
(5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3,5-dihydropyrido[4,3-d][2]benzazepine
CID 142754659
[7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]methylsulfonylmethyl N-tert-butylcarbamate
CID 139486966
N-ethyl-2-[7-(4-fluorophenyl)-10-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide
CID 153431674
5-[(5S)-10-(ethylsulfonylmethyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepin-7-yl]-2-fluorophenol
CID 142754664
(5S)-10-(ethylsulfonylmethyl)-7-(4-fluoro-2-methoxyphenyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepine
CID 142754647

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).