2-(benzylamino)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide

C18H16ClN3O2 — CID 46890138

IUPAC2-(benzylamino)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide
SMILESO=C(CNCc1ccccc1)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIInChI=1S/C18H16ClN3O2/c19-15-9-14-13(6-7-21-18(14)24)8-16(15)22-17(23)11-20-10-12-4-2-1-3-5-12/h1-9,20H,10-11H2,(H,21,24)(H,22,23)
InChIKeyUIWCYNRIHYQWRJ-UHFFFAOYSA-N
MW341.80 g/mol
LogP2.91
Rot. Bonds5

About 2-(benzylamino)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide

2-(benzylamino)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide (PubChem CID 46890138) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is 2-(benzylamino)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide.

Molecular Properties

Compound Name2-(benzylamino)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide
PubChem CID46890138
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name2-(benzylamino)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide
SMILESO=C(CNCc1ccccc1)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIInChI=1S/C18H16ClN3O2/c19-15-9-14-13(6-7-21-18(14)24)8-16(15)22-17(23)11-20-10-12-4-2-1-3-5-12/h1-9,20H,10-11H2,(H,21,24)(H,22,23)
InChIKeyUIWCYNRIHYQWRJ-UHFFFAOYSA-N
XLogP2.91
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)amino]-3-oxo-2-phenylpropanoic acid
CID 59756559
(3R)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-methylpentanamide
CID 143649216
2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)propanamide;benzene
CID 143649167
7-chloro-6-[2-oxo-3-(pyridin-4-ylmethylamino)propyl]-2H-isoquinolin-1-one
CID 146730595
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-phenyl-2-propan-2-yloxyacetamide
CID 68874486
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)propanamide
CID 138521251
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(cyclopropylmethylamino)-2-phenylacetamide
CID 59756556
2-(benzylamino)-N-(4-oxo-3H-quinazolin-7-yl)acetamide
CID 135899077
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)piperazine-2-carboxamide
CID 59756671
2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-cyclohexylpropanamide
CID 68873926
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-methyl-4-nitrobenzamide
CID 59756614
N-(7-chloro-3-oxo-2H-isoquinolin-6-yl)-2-(pyridin-2-ylmethylamino)acetamide
CID 87609265

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide?
The IUPAC name of 2-(benzylamino)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide (CID 46890138) is 2-(benzylamino)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide.
What is the SMILES notation for 2-(benzylamino)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide?
The canonical SMILES for 2-(benzylamino)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide is O=C(CNCc1ccccc1)Nc1cc2cc[nH]c(=O)c2cc1Cl.
What is the InChIKey of 2-(benzylamino)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide?
The InChIKey is UIWCYNRIHYQWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c19-15-9-14-13(6-7-21-18(14)24)8-16(15)22-17(23)11-20-10-12-4-2-1-3-5-12/h1-9,20H,10-11H2,(H,21,24)(H,22,23).
What are the key properties of 2-(benzylamino)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide?
2-(benzylamino)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide has a molecular weight of 341.80 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide is sourced from PubChem (CID 46890138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).