N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide

C20H17Cl3N2O3 — CID 25013763

IUPACN-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide
SMILESC[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(Cl)c3)c(Cl)ccc2c1=O
InChIInChI=1S/C20H17Cl3N2O3/c1-11(10-26)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
InChIKeyOTKCYGCETOSQLA-LLVKDONJSA-N
MW439.73 g/mol
LogP4.70
Rot. Bonds5

About N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide

N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide (PubChem CID 25013763) has the molecular formula C20H17Cl3N2O3 and a molecular weight of 439.73 g/mol. Its IUPAC name is N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound NameN-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide
PubChem CID25013763
Molecular FormulaC20H17Cl3N2O3
Molecular Weight439.73 g/mol
Exact Mass438.03
IUPAC NameN-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide
SMILESC[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(Cl)c3)c(Cl)ccc2c1=O
InChIInChI=1S/C20H17Cl3N2O3/c1-11(10-26)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
InChIKeyOTKCYGCETOSQLA-LLVKDONJSA-N
XLogP4.70
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.73
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide?
The IUPAC name of N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide (CID 25013763) is N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide is C[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(Cl)c3)c(Cl)ccc2c1=O.
What is the InChIKey of N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide?
The InChIKey is OTKCYGCETOSQLA-LLVKDONJSA-N. The full InChI is InChI=1S/C20H17Cl3N2O3/c1-11(10-26)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 N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide?
N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide has a molecular weight of 439.73 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 25013763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).