5-[[4-(3-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-2H-isoquinolin-1-one

C22H22F4N2O3 — CID 87733533

IUPAC5-[[4-(3-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-2H-isoquinolin-1-one
SMILESCC(C)(CC(O)(CNc1cccc2c(=O)[nH]ccc12)C(F)(F)F)c1cccc(F)c1O
InChIInChI=1S/C22H22F4N2O3/c1-20(2,15-6-4-7-16(23)18(15)29)11-21(31,22(24,25)26)12-28-17-8-3-5-14-13(17)9-10-27-19(14)30/h3-10,28-29,31H,11-12H2,1-2H3,(H,27,30)
InChIKeyZANAAVXGSNLYBQ-UHFFFAOYSA-N
MW438.42 g/mol
LogP4.45
Rot. Bonds6

About 5-[[4-(3-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-2H-isoquinolin-1-one

5-[[4-(3-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-2H-isoquinolin-1-one (PubChem CID 87733533) has the molecular formula C22H22F4N2O3 and a molecular weight of 438.42 g/mol. Its IUPAC name is 5-[[4-(3-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[[4-(3-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-2H-isoquinolin-1-one
PubChem CID87733533
Molecular FormulaC22H22F4N2O3
Molecular Weight438.42 g/mol
Exact Mass438.16
IUPAC Name5-[[4-(3-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-2H-isoquinolin-1-one
SMILESCC(C)(CC(O)(CNc1cccc2c(=O)[nH]ccc12)C(F)(F)F)c1cccc(F)c1O
InChIInChI=1S/C22H22F4N2O3/c1-20(2,15-6-4-7-16(23)18(15)29)11-21(31,22(24,25)26)12-28-17-8-3-5-14-13(17)9-10-27-19(14)30/h3-10,28-29,31H,11-12H2,1-2H3,(H,27,30)
InChIKeyZANAAVXGSNLYBQ-UHFFFAOYSA-N
XLogP4.45
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-2H-isoquinolin-1-one?
The IUPAC name of 5-[[4-(3-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-2H-isoquinolin-1-one (CID 87733533) is 5-[[4-(3-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[[4-(3-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-2H-isoquinolin-1-one?
The canonical SMILES for 5-[[4-(3-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-2H-isoquinolin-1-one is CC(C)(CC(O)(CNc1cccc2c(=O)[nH]ccc12)C(F)(F)F)c1cccc(F)c1O.
What is the InChIKey of 5-[[4-(3-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-2H-isoquinolin-1-one?
The InChIKey is ZANAAVXGSNLYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O3/c1-20(2,15-6-4-7-16(23)18(15)29)11-21(31,22(24,25)26)12-28-17-8-3-5-14-13(17)9-10-27-19(14)30/h3-10,28-29,31H,11-12H2,1-2H3,(H,27,30).
What are the key properties of 5-[[4-(3-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-2H-isoquinolin-1-one?
5-[[4-(3-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-2H-isoquinolin-1-one has a molecular weight of 438.42 g/mol, XLogP of 4.45, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 87733533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).