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

C20H18ClFN2O3 — CID 59515803

IUPAC2-(4-chloro-3-fluorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide
SMILESC[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(F)c3)cccc2c1=O
InChIInChI=1S/C20H18ClFN2O3/c1-12(11-25)24-8-7-14-15(20(24)27)3-2-4-18(14)23-19(26)10-13-5-6-16(21)17(22)9-13/h2-9,12,25H,10-11H2,1H3,(H,23,26)/t12-/m1/s1
InChIKeyLHSCZMRBDSGDQW-GFCCVEGCSA-N
MW388.83 g/mol
LogP3.53
Rot. Bonds5

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

2-(4-chloro-3-fluorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide (PubChem CID 59515803) has the molecular formula C20H18ClFN2O3 and a molecular weight of 388.83 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide
PubChem CID59515803
Molecular FormulaC20H18ClFN2O3
Molecular Weight388.83 g/mol
Exact Mass388.10
IUPAC Name2-(4-chloro-3-fluorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide
SMILESC[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(F)c3)cccc2c1=O
InChIInChI=1S/C20H18ClFN2O3/c1-12(11-25)24-8-7-14-15(20(24)27)3-2-4-18(14)23-19(26)10-13-5-6-16(21)17(22)9-13/h2-9,12,25H,10-11H2,1H3,(H,23,26)/t12-/m1/s1
InChIKeyLHSCZMRBDSGDQW-GFCCVEGCSA-N
XLogP3.53
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide (CID 59515803) is 2-(4-chloro-3-fluorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide is C[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(F)c3)cccc2c1=O.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide?
The InChIKey is LHSCZMRBDSGDQW-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18ClFN2O3/c1-12(11-25)24-8-7-14-15(20(24)27)3-2-4-18(14)23-19(26)10-13-5-6-16(21)17(22)9-13/h2-9,12,25H,10-11H2,1H3,(H,23,26)/t12-/m1/s1.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide?
2-(4-chloro-3-fluorophenyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide has a molecular weight of 388.83 g/mol, XLogP of 3.53, 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-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide is sourced from PubChem (CID 59515803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).