5-[(5S)-10-(ethylsulfonylmethyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepin-7-yl]-2-fluorophenol

C24H25FN2O3S — CID 142754664

IUPAC5-[(5S)-10-(ethylsulfonylmethyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepin-7-yl]-2-fluorophenol
SMILESCCS(=O)(=O)Cc1ccc2c(c1)C1=CN(C)CC=C1[C@H](C)N=C2c1ccc(F)c(O)c1
InChIInChI=1S/C24H25FN2O3S/c1-4-31(29,30)14-16-5-7-19-20(11-16)21-13-27(3)10-9-18(21)15(2)26-24(19)17-6-8-22(25)23(28)12-17/h5-9,11-13,15,28H,4,10,14H2,1-3H3/t15-/m0/s1
InChIKeyZBJXALZIYXJEEJ-HNNXBMFYSA-N
MW440.54 g/mol
LogP3.92
Rot. Bonds4

About 5-[(5S)-10-(ethylsulfonylmethyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepin-7-yl]-2-fluorophenol

5-[(5S)-10-(ethylsulfonylmethyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepin-7-yl]-2-fluorophenol (PubChem CID 142754664) has the molecular formula C24H25FN2O3S and a molecular weight of 440.54 g/mol. Its IUPAC name is 5-[(5S)-10-(ethylsulfonylmethyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepin-7-yl]-2-fluorophenol.

Molecular Properties

Compound Name5-[(5S)-10-(ethylsulfonylmethyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepin-7-yl]-2-fluorophenol
PubChem CID142754664
Molecular FormulaC24H25FN2O3S
Molecular Weight440.54 g/mol
Exact Mass440.16
IUPAC Name5-[(5S)-10-(ethylsulfonylmethyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepin-7-yl]-2-fluorophenol
SMILESCCS(=O)(=O)Cc1ccc2c(c1)C1=CN(C)CC=C1[C@H](C)N=C2c1ccc(F)c(O)c1
InChIInChI=1S/C24H25FN2O3S/c1-4-31(29,30)14-16-5-7-19-20(11-16)21-13-27(3)10-9-18(21)15(2)26-24(19)17-6-8-22(25)23(28)12-17/h5-9,11-13,15,28H,4,10,14H2,1-3H3/t15-/m0/s1
InChIKeyZBJXALZIYXJEEJ-HNNXBMFYSA-N
XLogP3.92
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(5S)-10-(ethylsulfonylmethyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepin-7-yl]-2-fluorophenol with MolForge

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Related Compounds

(5S)-10-(ethylsulfonylmethyl)-7-(4-fluoro-2-methoxyphenyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepine
CID 142754647
(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
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
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
5-(2,4-dimethylphenyl)-2-fluorophenol
CID 53219279
2-ethyl-6-(4-fluoro-3-hydroxyphenyl)pyridazin-3-one
CID 82105419
5-(aminomethyl)-2-fluorophenol;hydrobromide
CID 68744209
(5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide
CID 134514275
1-(3-chloro-4-fluorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]methanesulfonamide
CID 75389786
1-[(3-bromo-4-fluorophenyl)methylsulfonyl]butan-2-amine
CID 81194770

Frequently Asked Questions

What is the IUPAC name of 5-[(5S)-10-(ethylsulfonylmethyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepin-7-yl]-2-fluorophenol?
The IUPAC name of 5-[(5S)-10-(ethylsulfonylmethyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepin-7-yl]-2-fluorophenol (CID 142754664) is 5-[(5S)-10-(ethylsulfonylmethyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepin-7-yl]-2-fluorophenol.
What is the SMILES notation for 5-[(5S)-10-(ethylsulfonylmethyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepin-7-yl]-2-fluorophenol?
The canonical SMILES for 5-[(5S)-10-(ethylsulfonylmethyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepin-7-yl]-2-fluorophenol is CCS(=O)(=O)Cc1ccc2c(c1)C1=CN(C)CC=C1[C@H](C)N=C2c1ccc(F)c(O)c1.
What is the InChIKey of 5-[(5S)-10-(ethylsulfonylmethyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepin-7-yl]-2-fluorophenol?
The InChIKey is ZBJXALZIYXJEEJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H25FN2O3S/c1-4-31(29,30)14-16-5-7-19-20(11-16)21-13-27(3)10-9-18(21)15(2)26-24(19)17-6-8-22(25)23(28)12-17/h5-9,11-13,15,28H,4,10,14H2,1-3H3/t15-/m0/s1.
What are the key properties of 5-[(5S)-10-(ethylsulfonylmethyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepin-7-yl]-2-fluorophenol?
5-[(5S)-10-(ethylsulfonylmethyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepin-7-yl]-2-fluorophenol has a molecular weight of 440.54 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5S)-10-(ethylsulfonylmethyl)-2,5-dimethyl-3,5-dihydropyrido[4,3-d][2]benzazepin-7-yl]-2-fluorophenol is sourced from PubChem (CID 142754664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).