2-(4-chloro-3-fluorophenyl)-N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]acetamide

C20H17Cl2FN2O3 — CID 69045263

IUPAC2-(4-chloro-3-fluorophenyl)-N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]acetamide
SMILESC[C@@H](O)Cn1ccc2c(NC(=O)Cc3ccc(Cl)c(F)c3)c(Cl)ccc2c1=O
InChIInChI=1S/C20H17Cl2FN2O3/c1-11(26)10-25-7-6-13-14(20(25)28)3-5-16(22)19(13)24-18(27)9-12-2-4-15(21)17(23)8-12/h2-8,11,26H,9-10H2,1H3,(H,24,27)/t11-/m1/s1
InChIKeyHGGJSPOJZGOBSH-LLVKDONJSA-N
MW423.27 g/mol
LogP4.01
Rot. Bonds5

About 2-(4-chloro-3-fluorophenyl)-N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]acetamide

2-(4-chloro-3-fluorophenyl)-N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]acetamide (PubChem CID 69045263) has the molecular formula C20H17Cl2FN2O3 and a molecular weight of 423.27 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]acetamide
PubChem CID69045263
Molecular FormulaC20H17Cl2FN2O3
Molecular Weight423.27 g/mol
Exact Mass422.06
IUPAC Name2-(4-chloro-3-fluorophenyl)-N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]acetamide
SMILESC[C@@H](O)Cn1ccc2c(NC(=O)Cc3ccc(Cl)c(F)c3)c(Cl)ccc2c1=O
InChIInChI=1S/C20H17Cl2FN2O3/c1-11(26)10-25-7-6-13-14(20(25)28)3-5-16(22)19(13)24-18(27)9-12-2-4-15(21)17(23)8-12/h2-8,11,26H,9-10H2,1H3,(H,24,27)/t11-/m1/s1
InChIKeyHGGJSPOJZGOBSH-LLVKDONJSA-N
XLogP4.01
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-chloro-3-fluorophenyl)-N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]acetamide with MolForge

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Related Compounds

N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 69045634
N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide
CID 24760009
N-[6-chloro-2-[(2S)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59845708
2-[6-chloro-5-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 66648932
N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 25012144
N-[6-chloro-2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 90708841
1-(4-chloro-3-fluorophenyl)-3-hydroxypentan-2-one
CID 107884157
N-[2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 25013925
N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 58973973
N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-phenylpropanamide
CID 58973974
N-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 25013921
N-[(4-chloro-3-fluorophenyl)methyl]-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carboxamide
CID 172655796

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]acetamide (CID 69045263) is 2-(4-chloro-3-fluorophenyl)-N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]acetamide is C[C@@H](O)Cn1ccc2c(NC(=O)Cc3ccc(Cl)c(F)c3)c(Cl)ccc2c1=O.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]acetamide?
The InChIKey is HGGJSPOJZGOBSH-LLVKDONJSA-N. The full InChI is InChI=1S/C20H17Cl2FN2O3/c1-11(26)10-25-7-6-13-14(20(25)28)3-5-16(22)19(13)24-18(27)9-12-2-4-15(21)17(23)8-12/h2-8,11,26H,9-10H2,1H3,(H,24,27)/t11-/m1/s1.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]acetamide?
2-(4-chloro-3-fluorophenyl)-N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]acetamide has a molecular weight of 423.27 g/mol, XLogP of 4.01, 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-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]acetamide is sourced from PubChem (CID 69045263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).