2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)propanamide;benzene

C18H18ClN3O2 — CID 143649167

IUPAC2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)propanamide;benzene
SMILESCC(N)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl.c1ccccc1
InChIInChI=1S/C12H12ClN3O2.C6H6/c1-6(14)11(17)16-10-4-7-2-3-15-12(18)8(7)5-9(10)13;1-2-4-6-5-3-1/h2-6H,14H2,1H3,(H,15,18)(H,16,17);1-6H
InChIKeyKNKDIEFYAQSFER-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.15
Rot. Bonds2

About 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)propanamide;benzene

2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)propanamide;benzene (PubChem CID 143649167) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)propanamide;benzene.

Molecular Properties

Compound Name2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)propanamide;benzene
PubChem CID143649167
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)propanamide;benzene
SMILESCC(N)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl.c1ccccc1
InChIInChI=1S/C12H12ClN3O2.C6H6/c1-6(14)11(17)16-10-4-7-2-3-15-12(18)8(7)5-9(10)13;1-2-4-6-5-3-1/h2-6H,14H2,1H3,(H,15,18)(H,16,17);1-6H
InChIKeyKNKDIEFYAQSFER-UHFFFAOYSA-N
XLogP3.15
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)propanamide
CID 138521251
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-phenyl-2-propan-2-yloxyacetamide
CID 68874486
3-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)amino]-3-oxo-2-phenylpropanoic acid
CID 59756559
2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-naphthalen-1-ylpropanamide
CID 68875523
(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)-3-cyclohexylpropanamide
CID 68873926
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(cyclopropylmethylamino)-2-phenylacetamide
CID 59756556
2-(benzylamino)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide
CID 46890138
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)piperazine-2-carboxamide
CID 59756671
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-methyl-4-nitrobenzamide
CID 59756614
(3S)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)piperidine-3-carboxamide
CID 59756651
2-amino-N-(2-chlorophenyl)propanamide
CID 24704539

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)propanamide;benzene?
The IUPAC name of 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)propanamide;benzene (CID 143649167) is 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)propanamide;benzene.
What is the SMILES notation for 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)propanamide;benzene?
The canonical SMILES for 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)propanamide;benzene is CC(N)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl.c1ccccc1.
What is the InChIKey of 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)propanamide;benzene?
The InChIKey is KNKDIEFYAQSFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2.C6H6/c1-6(14)11(17)16-10-4-7-2-3-15-12(18)8(7)5-9(10)13;1-2-4-6-5-3-1/h2-6H,14H2,1H3,(H,15,18)(H,16,17);1-6H.
What are the key properties of 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)propanamide;benzene?
2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)propanamide;benzene has a molecular weight of 343.81 g/mol, XLogP of 3.15, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)propanamide;benzene is sourced from PubChem (CID 143649167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).