2-[7-[[3-(3-chloro-2-methylphenyl)oxetan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide

C21H20ClN3O3 — CID 177346544

IUPAC2-[7-[[3-(3-chloro-2-methylphenyl)oxetan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide
SMILESCc1c(Cl)cccc1C1(Nc2ccc3ccn(CC(N)=O)c(=O)c3c2)COC1
InChIInChI=1S/C21H20ClN3O3/c1-13-17(3-2-4-18(13)22)21(11-28-12-21)24-15-6-5-14-7-8-25(10-19(23)26)20(27)16(14)9-15/h2-9,24H,10-12H2,1H3,(H2,23,26)
InChIKeyWZRAKGZGIZZVCK-UHFFFAOYSA-N
MW397.86 g/mol
LogP2.79
Rot. Bonds5

About 2-[7-[[3-(3-chloro-2-methylphenyl)oxetan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide

2-[7-[[3-(3-chloro-2-methylphenyl)oxetan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide (PubChem CID 177346544) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 2-[7-[[3-(3-chloro-2-methylphenyl)oxetan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide.

Molecular Properties

Compound Name2-[7-[[3-(3-chloro-2-methylphenyl)oxetan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide
PubChem CID177346544
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name2-[7-[[3-(3-chloro-2-methylphenyl)oxetan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide
SMILESCc1c(Cl)cccc1C1(Nc2ccc3ccn(CC(N)=O)c(=O)c3c2)COC1
InChIInChI=1S/C21H20ClN3O3/c1-13-17(3-2-4-18(13)22)21(11-28-12-21)24-15-6-5-14-7-8-25(10-19(23)26)20(27)16(14)9-15/h2-9,24H,10-12H2,1H3,(H2,23,26)
InChIKeyWZRAKGZGIZZVCK-UHFFFAOYSA-N
XLogP2.79
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[7-[[3-(3-chloro-2-methylphenyl)oxetan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[7-[[(3S)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide
CID 177346361
7-[[3-(3-chloro-2-methylphenyl)oxetan-3-yl]amino]-1-methyl-3,4-dihydroquinolin-2-one
CID 177346615
7-[[3-(2,3-dimethylphenyl)azetidin-3-yl]amino]-2-(2-methoxyethyl)isoquinolin-1-one
CID 176997307
7-[[3-(3-chloro-2-methylphenyl)oxolan-3-yl]amino]-5-fluoro-2-methylisoquinolin-1-one
CID 177346424
2-[4-(3-chloro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetamide
CID 7286875
6-[[3-(3-chloro-2-methylphenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one
CID 176997319
2-(8-methyl-4-oxoquinolin-1-yl)acetamide
CID 43840086
6-[[1-but-2-ynoyl-3-(3-chloro-2-methylphenyl)pyrrolidin-3-yl]amino]-1,3,3-trimethylindol-2-one
CID 176996941
1-[3-(3-chloro-2-methylphenyl)-3-[(1,3,3-trimethyl-2H-indol-6-yl)amino]pyrrolidin-1-yl]but-2-yn-1-one
CID 176997439
3-(3-chloro-2-methylphenyl)-3-[[3,3-dimethyl-1-(oxan-4-ylmethyl)-2-oxoindol-6-yl]amino]azetidine-1-carbaldehyde;prop-1-ene
CID 176997147
N-(3-chloro-2-methylphenyl)-2-(6-chloro-4-oxoquinolin-1-yl)acetamide
CID 43832718
1-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2-methyl-1-oxoisoquinolin-7-yl)urea
CID 167848092

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[3-(3-chloro-2-methylphenyl)oxetan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide?
The IUPAC name of 2-[7-[[3-(3-chloro-2-methylphenyl)oxetan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide (CID 177346544) is 2-[7-[[3-(3-chloro-2-methylphenyl)oxetan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide.
What is the SMILES notation for 2-[7-[[3-(3-chloro-2-methylphenyl)oxetan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide?
The canonical SMILES for 2-[7-[[3-(3-chloro-2-methylphenyl)oxetan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide is Cc1c(Cl)cccc1C1(Nc2ccc3ccn(CC(N)=O)c(=O)c3c2)COC1.
What is the InChIKey of 2-[7-[[3-(3-chloro-2-methylphenyl)oxetan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide?
The InChIKey is WZRAKGZGIZZVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-13-17(3-2-4-18(13)22)21(11-28-12-21)24-15-6-5-14-7-8-25(10-19(23)26)20(27)16(14)9-15/h2-9,24H,10-12H2,1H3,(H2,23,26).
What are the key properties of 2-[7-[[3-(3-chloro-2-methylphenyl)oxetan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide?
2-[7-[[3-(3-chloro-2-methylphenyl)oxetan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide has a molecular weight of 397.86 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[3-(3-chloro-2-methylphenyl)oxetan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide is sourced from PubChem (CID 177346544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).