2-(4-chloro-3-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide

C21H20ClFN2O3 — CID 24759941

IUPAC2-(4-chloro-3-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
SMILESCC(C)(CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(F)c3)cccc2c1=O
InChIInChI=1S/C21H20ClFN2O3/c1-21(2,12-26)25-9-8-14-15(20(25)28)4-3-5-18(14)24-19(27)11-13-6-7-16(22)17(23)10-13/h3-10,26H,11-12H2,1-2H3,(H,24,27)
InChIKeyBUCKXRYOPVRRMW-UHFFFAOYSA-N
MW402.85 g/mol
LogP3.70
Rot. Bonds5

About 2-(4-chloro-3-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide

2-(4-chloro-3-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide (PubChem CID 24759941) has the molecular formula C21H20ClFN2O3 and a molecular weight of 402.85 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
PubChem CID24759941
Molecular FormulaC21H20ClFN2O3
Molecular Weight402.85 g/mol
Exact Mass402.11
IUPAC Name2-(4-chloro-3-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
SMILESCC(C)(CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(F)c3)cccc2c1=O
InChIInChI=1S/C21H20ClFN2O3/c1-21(2,12-26)25-9-8-14-15(20(25)28)4-3-5-18(14)24-19(27)11-13-6-7-16(22)17(23)10-13/h3-10,26H,11-12H2,1-2H3,(H,24,27)
InChIKeyBUCKXRYOPVRRMW-UHFFFAOYSA-N
XLogP3.70
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-2-(3-fluoro-4-(trifluoromethyl)phenyl)-N-(2-(1-hydroxypropan-2-yl)-6-methyl-1-oxo-1,2-dihydroisoquinolin-5-yl)acetamide
CID 25013922
3-[(4-chlorobenzoyl)amino]-N-[[2-(diethylaminomethyl)phenyl]methyl]benzamide
CID 155664124
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 24760653
3-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-5-[(4-fluorobenzoyl)amino]benzamide
CID 168284215
N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 24760968
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide
CID 45270539
1-(4-chlorobenzyl)-N-(3-methoxypropyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
CID 3642546
1-(5-Chloro-2-methylphenyl)-3-[2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinolin-4-YL]urea
CID 15987616
(13E)-19-chloro-17-[(4,4-difluorocyclohexyl)-ethylamino]-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione
CID 168291643
1-[[3-[(4-chlorobenzoyl)amino]phenyl]methyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 72705600
1-[[3-[(4-chlorobenzoyl)amino]phenyl]methyl]-N-[1-(hydroxymethyl)cyclopentyl]piperidine-4-carboxamide
CID 129626150
5-(4-Chlorobenzamido)isoquinolin-1-one
CID 52936785

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide (CID 24759941) is 2-(4-chloro-3-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide is CC(C)(CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(F)c3)cccc2c1=O.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
The InChIKey is BUCKXRYOPVRRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O3/c1-21(2,12-26)25-9-8-14-15(20(25)28)4-3-5-18(14)24-19(27)11-13-6-7-16(22)17(23)10-13/h3-10,26H,11-12H2,1-2H3,(H,24,27).
What are the key properties of 2-(4-chloro-3-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
2-(4-chloro-3-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide has a molecular weight of 402.85 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide is sourced from PubChem (CID 24759941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).