(5S)-10-(ethylsulfonylmethyl)-7-(4-fluoro-2-methoxyphenyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepine

C25H27FN2O3S — CID 142754647

IUPAC(5S)-10-(ethylsulfonylmethyl)-7-(4-fluoro-2-methoxyphenyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepine
SMILESCCS(=O)(=O)Cc1ccc2c(c1)C1=CN(C)CC=C1[C@H](C)N=C2c1ccc(F)cc1OC
InChIInChI=1S/C25H27FN2O3S/c1-5-32(29,30)15-17-6-8-20-22(12-17)23-14-28(3)11-10-19(23)16(2)27-25(20)21-9-7-18(26)13-24(21)31-4/h6-10,12-14,16H,5,11,15H2,1-4H3/t16-/m0/s1
InChIKeyAFDWHSCLPMKNRC-INIZCTEOSA-N
MW454.57 g/mol
LogP4.22
Rot. Bonds5

About (5S)-10-(ethylsulfonylmethyl)-7-(4-fluoro-2-methoxyphenyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepine

(5S)-10-(ethylsulfonylmethyl)-7-(4-fluoro-2-methoxyphenyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepine (PubChem CID 142754647) has the molecular formula C25H27FN2O3S and a molecular weight of 454.57 g/mol. Its IUPAC name is (5S)-10-(ethylsulfonylmethyl)-7-(4-fluoro-2-methoxyphenyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepine.

Molecular Properties

Compound Name(5S)-10-(ethylsulfonylmethyl)-7-(4-fluoro-2-methoxyphenyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepine
PubChem CID142754647
Molecular FormulaC25H27FN2O3S
Molecular Weight454.57 g/mol
Exact Mass454.17
IUPAC Name(5S)-10-(ethylsulfonylmethyl)-7-(4-fluoro-2-methoxyphenyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepine
SMILESCCS(=O)(=O)Cc1ccc2c(c1)C1=CN(C)CC=C1[C@H](C)N=C2c1ccc(F)cc1OC
InChIInChI=1S/C25H27FN2O3S/c1-5-32(29,30)15-17-6-8-20-22(12-17)23-14-28(3)11-10-19(23)16(2)27-25(20)21-9-7-18(26)13-24(21)31-4/h6-10,12-14,16H,5,11,15H2,1-4H3/t16-/m0/s1
InChIKeyAFDWHSCLPMKNRC-INIZCTEOSA-N
XLogP4.22
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(5S)-10-(ethylsulfonylmethyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepin-7-yl]-2-fluorophenol
CID 142754664
(5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3,5-dihydropyrido[4,3-d][2]benzazepine
CID 142754659
(5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
CID 134514538
7-(2-chloro-4-fluoro-5-methoxyphenyl)-10-(ethylsulfonylmethyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
CID 134514631
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-5-methyl-[1,3]oxazolo[4,5-c]pyridin-4-one
CID 153179462
2-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylsulfonyl]ethanol
CID 71509029
4-[5-(ethylsulfonylmethyl)-2-(2-fluoro-3-propan-2-ylphenoxy)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one
CID 171082133
6-(4-fluoro-2-methoxyphenyl)-1-[(3-fluorophenyl)methyl]-3H-pyrrolo[3,2-b]pyridin-2-one
CID 153047463
4-(4-fluorophenyl)-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 16757141
5-(4-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 68642030
3-(4-fluoro-2-methoxyphenyl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 56861096
N-[4-[(ethylsulfonimidoyl)methyl]-2-pyridinyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyridin-2-amine
CID 90165609

Frequently Asked Questions

What is the IUPAC name of (5S)-10-(ethylsulfonylmethyl)-7-(4-fluoro-2-methoxyphenyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepine?
The IUPAC name of (5S)-10-(ethylsulfonylmethyl)-7-(4-fluoro-2-methoxyphenyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepine (CID 142754647) is (5S)-10-(ethylsulfonylmethyl)-7-(4-fluoro-2-methoxyphenyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepine.
What is the SMILES notation for (5S)-10-(ethylsulfonylmethyl)-7-(4-fluoro-2-methoxyphenyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepine?
The canonical SMILES for (5S)-10-(ethylsulfonylmethyl)-7-(4-fluoro-2-methoxyphenyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepine is CCS(=O)(=O)Cc1ccc2c(c1)C1=CN(C)CC=C1[C@H](C)N=C2c1ccc(F)cc1OC.
What is the InChIKey of (5S)-10-(ethylsulfonylmethyl)-7-(4-fluoro-2-methoxyphenyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepine?
The InChIKey is AFDWHSCLPMKNRC-INIZCTEOSA-N. The full InChI is InChI=1S/C25H27FN2O3S/c1-5-32(29,30)15-17-6-8-20-22(12-17)23-14-28(3)11-10-19(23)16(2)27-25(20)21-9-7-18(26)13-24(21)31-4/h6-10,12-14,16H,5,11,15H2,1-4H3/t16-/m0/s1.
What are the key properties of (5S)-10-(ethylsulfonylmethyl)-7-(4-fluoro-2-methoxyphenyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepine?
(5S)-10-(ethylsulfonylmethyl)-7-(4-fluoro-2-methoxyphenyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepine has a molecular weight of 454.57 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-10-(ethylsulfonylmethyl)-7-(4-fluoro-2-methoxyphenyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepine is sourced from PubChem (CID 142754647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).