7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one

C24H22ClFN2O4S — CID 134514631

IUPAC7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCCS(=O)(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1cc(OC)c(F)cc1Cl
InChIInChI=1S/C24H22ClFN2O4S/c1-4-33(30,31)13-14-5-6-16-17(7-14)19-12-28(2)23(29)8-15(19)11-27-24(16)18-9-22(32-3)21(26)10-20(18)25/h5-10,12H,4,11,13H2,1-3H3
InChIKeyUCUZQQDBTBGZHZ-UHFFFAOYSA-N
MW488.97 g/mol
LogP4.14
Rot. Bonds5

About 7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one

7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one (PubChem CID 134514631) has the molecular formula C24H22ClFN2O4S and a molecular weight of 488.97 g/mol. Its IUPAC name is 7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one.

Molecular Properties

Compound Name7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
PubChem CID134514631
Molecular FormulaC24H22ClFN2O4S
Molecular Weight488.97 g/mol
Exact Mass488.10
IUPAC Name7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCCS(=O)(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1cc(OC)c(F)cc1Cl
InChIInChI=1S/C24H22ClFN2O4S/c1-4-33(30,31)13-14-5-6-16-17(7-14)19-12-28(2)23(29)8-15(19)11-27-24(16)18-9-22(32-3)21(26)10-20(18)25/h5-10,12H,4,11,13H2,1-3H3
InChIKeyUCUZQQDBTBGZHZ-UHFFFAOYSA-N
XLogP4.14
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfanylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
CID 139493813
10-amino-7-(4-chlorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
CID 139493505
1-[7-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]propane-2-sulfinate
CID 146240525
4-[(4-chloro-3-methoxyphenyl)methylsulfonylmethyl]-1-methylpyrazole
CID 167814352
(5S)-10-(ethylsulfonylmethyl)-7-(4-fluoro-2-methoxyphenyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepine
CID 142754647
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-5-methyl-[1,3]oxazolo[4,5-c]pyridin-4-one
CID 153179462
9-methoxy-2-methyl-5,7-dihydro-[2]benzoxepino[5,4-c]pyridin-3-one
CID 140917431
1-chloro-2,4-difluoro-5-methoxybenzene
CID 124706419
1-[[(1S)-1-[5-[2-(4-chlorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]amino]pyrrolidine-2,5-dione
CID 134514491
5-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1-methylpyridin-2-one
CID 57421327
N-ethyl-2-[(5S)-10-fluoro-7-(4-fluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide;molecular hydrogen
CID 142346542
2-fluoro-3-methoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 169495029

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The IUPAC name of 7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one (CID 134514631) is 7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one.
What is the SMILES notation for 7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The canonical SMILES for 7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one is CCS(=O)(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1cc(OC)c(F)cc1Cl.
What is the InChIKey of 7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The InChIKey is UCUZQQDBTBGZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O4S/c1-4-33(30,31)13-14-5-6-16-17(7-14)19-12-28(2)23(29)8-15(19)11-27-24(16)18-9-22(32-3)21(26)10-20(18)25/h5-10,12H,4,11,13H2,1-3H3.
What are the key properties of 7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one has a molecular weight of 488.97 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one is sourced from PubChem (CID 134514631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).