2-chloro-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3-methylbenzamide

C20H19ClN2O3 — CID 59515904

IUPAC2-chloro-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc3c(=O)n(CC(C)O)ccc23)c1Cl
InChIInChI=1S/C20H19ClN2O3/c1-12-5-3-7-16(18(12)21)19(25)22-17-8-4-6-15-14(17)9-10-23(20(15)26)11-13(2)24/h3-10,13,24H,11H2,1-2H3,(H,22,25)
InChIKeyFRBPACIWDUNGTK-UHFFFAOYSA-N
MW370.84 g/mol
LogP3.60
Rot. Bonds4

About 2-chloro-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3-methylbenzamide

2-chloro-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3-methylbenzamide (PubChem CID 59515904) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is 2-chloro-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3-methylbenzamide
PubChem CID59515904
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name2-chloro-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc3c(=O)n(CC(C)O)ccc23)c1Cl
InChIInChI=1S/C20H19ClN2O3/c1-12-5-3-7-16(18(12)21)19(25)22-17-8-4-6-15-14(17)9-10-23(20(15)26)11-13(2)24/h3-10,13,24H,11H2,1-2H3,(H,22,25)
InChIKeyFRBPACIWDUNGTK-UHFFFAOYSA-N
XLogP3.60
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-2,3-dimethylbenzamide
CID 59515866
N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3,5-dimethylbenzamide
CID 52913125
N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-2-naphthalen-1-ylacetamide
CID 59515649
4-chloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]-2-methylbenzamide
CID 52914584
5-chloro-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]-2-methylbenzamide
CID 59579446
3,5-dichloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]benzamide
CID 59515889
3-(1,3-dioxol-4-yl)-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-4-phenylbutanamide
CID 67088202
2,4-dimethyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide
CID 59579376
2,4-dichloro-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]benzamide
CID 59579300
1-(4-methylindol-1-yl)propan-2-ol
CID 10631504
1-[(2-chlorophenyl)methyl]-N-(2,3-dimethylphenyl)-2-oxopyridine-3-carboxamide
CID 7598504
2-(4-chlorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 24760068

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3-methylbenzamide?
The IUPAC name of 2-chloro-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3-methylbenzamide (CID 59515904) is 2-chloro-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3-methylbenzamide?
The canonical SMILES for 2-chloro-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2cccc3c(=O)n(CC(C)O)ccc23)c1Cl.
What is the InChIKey of 2-chloro-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3-methylbenzamide?
The InChIKey is FRBPACIWDUNGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-12-5-3-7-16(18(12)21)19(25)22-17-8-4-6-15-14(17)9-10-23(20(15)26)11-13(2)24/h3-10,13,24H,11H2,1-2H3,(H,22,25).
What are the key properties of 2-chloro-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3-methylbenzamide?
2-chloro-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3-methylbenzamide has a molecular weight of 370.84 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3-methylbenzamide is sourced from PubChem (CID 59515904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).