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

C24H22ClFN2O2S — CID 139493813

IUPAC7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfanylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCCSCc1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1cc(OC)c(F)cc1Cl
InChIInChI=1S/C24H22ClFN2O2S/c1-4-31-13-14-5-6-16-17(7-14)19-12-28(2)23(29)8-15(19)11-27-24(16)18-9-22(30-3)21(26)10-20(18)25/h5-10,12H,4,11,13H2,1-3H3
InChIKeyYAJFRKZCTCRLAB-UHFFFAOYSA-N
MW456.97 g/mol
LogP5.46
Rot. Bonds5

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

7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfanylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one (PubChem CID 139493813) has the molecular formula C24H22ClFN2O2S and a molecular weight of 456.97 g/mol. Its IUPAC name is 7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfanylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one.

Molecular Properties

Compound Name7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfanylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
PubChem CID139493813
Molecular FormulaC24H22ClFN2O2S
Molecular Weight456.97 g/mol
Exact Mass456.11
IUPAC Name7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfanylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCCSCc1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1cc(OC)c(F)cc1Cl
InChIInChI=1S/C24H22ClFN2O2S/c1-4-31-13-14-5-6-16-17(7-14)19-12-28(2)23(29)8-15(19)11-27-24(16)18-9-22(30-3)21(26)10-20(18)25/h5-10,12H,4,11,13H2,1-3H3
InChIKeyYAJFRKZCTCRLAB-UHFFFAOYSA-N
XLogP5.46
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.97
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
CID 134514631
10-amino-7-(4-chlorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
CID 139493505
4-(ethylsulfanylmethyl)-2-fluoro-1-methoxybenzene
CID 78851396
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
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
1-chloro-2,4-difluoro-5-methoxybenzene
CID 124706419
5-(2,4-dichlorophenyl)-7-(2,6-dimethoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 69288633
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylmethyl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile
CID 134512105
2-fluoro-3-methoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 169495029
3-chloro-5-(4-chloro-3,5-dimethoxyphenyl)-4-(2-chloro-4-fluorophenyl)-1-methylpyridin-2-one
CID 170562351
5-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1-methylpyridin-2-one
CID 57421327
1-[(3-chloro-4-fluorophenyl)methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one
CID 158095517

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfanylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The IUPAC name of 7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfanylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one (CID 139493813) is 7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfanylmethyl)-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-(ethylsulfanylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The canonical SMILES for 7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfanylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one is CCSCc1ccc2c(c1)-c1cn(C)c(=O)cc1CN=C2c1cc(OC)c(F)cc1Cl.
What is the InChIKey of 7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfanylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The InChIKey is YAJFRKZCTCRLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O2S/c1-4-31-13-14-5-6-16-17(7-14)19-12-28(2)23(29)8-15(19)11-27-24(16)18-9-22(30-3)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-(ethylsulfanylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfanylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one has a molecular weight of 456.97 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfanylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one is sourced from PubChem (CID 139493813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).