4-chloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]-2-methylbenzamide

C21H21ClN2O3 — CID 52914584

IUPAC4-chloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]-2-methylbenzamide
SMILESCc1cc(Cl)ccc1C(=O)Nc1cccc2c(=O)n(CC(C)(C)O)ccc12
InChIInChI=1S/C21H21ClN2O3/c1-13-11-14(22)7-8-15(13)19(25)23-18-6-4-5-17-16(18)9-10-24(20(17)26)12-21(2,3)27/h4-11,27H,12H2,1-3H3,(H,23,25)
InChIKeyXRJAXEQHLLNGBI-UHFFFAOYSA-N
MW384.86 g/mol
LogP3.99
Rot. Bonds4

About 4-chloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]-2-methylbenzamide

4-chloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]-2-methylbenzamide (PubChem CID 52914584) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 4-chloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]-2-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]-2-methylbenzamide
PubChem CID52914584
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name4-chloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]-2-methylbenzamide
SMILESCc1cc(Cl)ccc1C(=O)Nc1cccc2c(=O)n(CC(C)(C)O)ccc12
InChIInChI=1S/C21H21ClN2O3/c1-13-11-14(22)7-8-15(13)19(25)23-18-6-4-5-17-16(18)9-10-24(20(17)26)12-21(2,3)27/h4-11,27H,12H2,1-3H3,(H,23,25)
InChIKeyXRJAXEQHLLNGBI-UHFFFAOYSA-N
XLogP3.99
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dichloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]benzamide
CID 59515889
5-chloro-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]-2-methylbenzamide
CID 59579446
2-chloro-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3-methylbenzamide
CID 59515904
4-tert-butyl-N-(5-chloronaphthalen-1-yl)-2-methylbenzamide
CID 71046726
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
N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-2,3-dimethylbenzamide
CID 59515866
4-chloro-3-methyl-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]benzamide
CID 59579808
N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3,5-dimethylbenzamide
CID 52913125
3-(4-chlorophenyl)-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]propanamide
CID 59579428
2,5-dichloro-N-naphthalen-1-ylbenzamide
CID 2166526
4-chloro-N-(5-iodo-2-methylphenyl)-2-methylbenzamide
CID 114257099

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]-2-methylbenzamide?
The IUPAC name of 4-chloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]-2-methylbenzamide (CID 52914584) is 4-chloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]-2-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]-2-methylbenzamide?
The canonical SMILES for 4-chloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]-2-methylbenzamide is Cc1cc(Cl)ccc1C(=O)Nc1cccc2c(=O)n(CC(C)(C)O)ccc12.
What is the InChIKey of 4-chloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]-2-methylbenzamide?
The InChIKey is XRJAXEQHLLNGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-13-11-14(22)7-8-15(13)19(25)23-18-6-4-5-17-16(18)9-10-24(20(17)26)12-21(2,3)27/h4-11,27H,12H2,1-3H3,(H,23,25).
What are the key properties of 4-chloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]-2-methylbenzamide?
4-chloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]-2-methylbenzamide has a molecular weight of 384.86 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]-2-methylbenzamide is sourced from PubChem (CID 52914584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).