2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide

C21H20F2N2O3 — CID 18143931

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)NCc1ccccc1OC(F)F
InChIInChI=1S/C21H20F2N2O3/c1-14(26)25-11-10-15-6-2-4-8-17(15)18(25)12-20(27)24-13-16-7-3-5-9-19(16)28-21(22)23/h2-11,18,21H,12-13H2,1H3,(H,24,27)
InChIKeyGOTIITKWONGHGA-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.87
Rot. Bonds6

About 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide

2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide (PubChem CID 18143931) has the molecular formula C21H20F2N2O3 and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide
PubChem CID18143931
Molecular FormulaC21H20F2N2O3
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)NCc1ccccc1OC(F)F
InChIInChI=1S/C21H20F2N2O3/c1-14(26)25-11-10-15-6-2-4-8-17(15)18(25)12-20(27)24-13-16-7-3-5-9-19(16)28-21(22)23/h2-11,18,21H,12-13H2,1H3,(H,24,27)
InChIKeyGOTIITKWONGHGA-UHFFFAOYSA-N
XLogP3.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 17476047
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide
CID 78854714
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(4-fluorophenyl)acetyl]acetohydrazide
CID 9091953
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 94822682
2-(2-acetyl-1H-isoquinolin-1-yl)-N'-[2-(2-methoxyanilino)acetyl]acetohydrazide
CID 55495931
benzyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]acetate
CID 51238546
2-(2-acetyl-1H-isoquinolin-1-yl)-N'-[2-(4-chlorophenyl)acetyl]acetohydrazide
CID 51238688
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 8872295
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 9073401
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]phenyl]acetamide
CID 51938149
N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-chlorobenzohydrazide
CID 51229364
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 51238652

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide (CID 18143931) is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide is CC(=O)N1C=Cc2ccccc2C1CC(=O)NCc1ccccc1OC(F)F.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide?
The InChIKey is GOTIITKWONGHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O3/c1-14(26)25-11-10-15-6-2-4-8-17(15)18(25)12-20(27)24-13-16-7-3-5-9-19(16)28-21(22)23/h2-11,18,21H,12-13H2,1H3,(H,24,27).
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide?
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide has a molecular weight of 386.40 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 18143931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).