(5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3,5-dihydropyrido[4,3-d][2]benzazepine

C25H27FN2O2S — CID 142754659

IUPAC(5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3,5-dihydropyrido[4,3-d][2]benzazepine
SMILESCC[C@@H]1N=C(c2ccc(F)cc2)c2ccc(CS(=O)(=O)CC)cc2C2=CN(C)CC=C21
InChIInChI=1S/C25H27FN2O2S/c1-4-24-20-12-13-28(3)15-23(20)22-14-17(16-31(29,30)5-2)6-11-21(22)25(27-24)18-7-9-19(26)10-8-18/h6-12,14-15,24H,4-5,13,16H2,1-3H3/t24-/m0/s1
InChIKeyJHAAWOZEPNQPRI-DEOSSOPVSA-N
MW438.57 g/mol
LogP4.60
Rot. Bonds5

About (5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3,5-dihydropyrido[4,3-d][2]benzazepine

(5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3,5-dihydropyrido[4,3-d][2]benzazepine (PubChem CID 142754659) has the molecular formula C25H27FN2O2S and a molecular weight of 438.57 g/mol. Its IUPAC name is (5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3,5-dihydropyrido[4,3-d][2]benzazepine.

Molecular Properties

Compound Name(5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3,5-dihydropyrido[4,3-d][2]benzazepine
PubChem CID142754659
Molecular FormulaC25H27FN2O2S
Molecular Weight438.57 g/mol
Exact Mass438.18
IUPAC Name(5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3,5-dihydropyrido[4,3-d][2]benzazepine
SMILESCC[C@@H]1N=C(c2ccc(F)cc2)c2ccc(CS(=O)(=O)CC)cc2C2=CN(C)CC=C21
InChIInChI=1S/C25H27FN2O2S/c1-4-24-20-12-13-28(3)15-23(20)22-14-17(16-31(29,30)5-2)6-11-21(22)25(27-24)18-7-9-19(26)10-8-18/h6-12,14-15,24H,4-5,13,16H2,1-3H3/t24-/m0/s1
InChIKeyJHAAWOZEPNQPRI-DEOSSOPVSA-N
XLogP4.60
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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)-10-(ethylsulfonylmethyl)-7-(4-fluoro-2-methoxyphenyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepine
CID 142754647
(5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
CID 134514538
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-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one;hydrate
CID 142346532
4-[(4-fluorophenyl)methylsulfonylmethyl]-1-methylpyridin-2-one
CID 75461659
[7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]methylsulfonylmethyl N-tert-butylcarbamate
CID 139486966
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
7-chloro-5-(4-fluorophenyl)-1-methyl-3-[(2-propan-2-ylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 68557374
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-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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3,5-dihydropyrido[4,3-d][2]benzazepine?
The IUPAC name of (5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3,5-dihydropyrido[4,3-d][2]benzazepine (CID 142754659) is (5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3,5-dihydropyrido[4,3-d][2]benzazepine.
What is the SMILES notation for (5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3,5-dihydropyrido[4,3-d][2]benzazepine?
The canonical SMILES for (5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3,5-dihydropyrido[4,3-d][2]benzazepine is CC[C@@H]1N=C(c2ccc(F)cc2)c2ccc(CS(=O)(=O)CC)cc2C2=CN(C)CC=C21.
What is the InChIKey of (5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3,5-dihydropyrido[4,3-d][2]benzazepine?
The InChIKey is JHAAWOZEPNQPRI-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27FN2O2S/c1-4-24-20-12-13-28(3)15-23(20)22-14-17(16-31(29,30)5-2)6-11-21(22)25(27-24)18-7-9-19(26)10-8-18/h6-12,14-15,24H,4-5,13,16H2,1-3H3/t24-/m0/s1.
What are the key properties of (5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3,5-dihydropyrido[4,3-d][2]benzazepine?
(5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3,5-dihydropyrido[4,3-d][2]benzazepine has a molecular weight of 438.57 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3,5-dihydropyrido[4,3-d][2]benzazepine is sourced from PubChem (CID 142754659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).