7-chloro-6-[3-(methylamino)-2-oxo-3-phenylpropyl]-2H-isoquinolin-1-one

C19H17ClN2O2 — CID 147383785

IUPAC7-chloro-6-[3-(methylamino)-2-oxo-3-phenylpropyl]-2H-isoquinolin-1-one
SMILESCNC(C(=O)Cc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
InChIInChI=1S/C19H17ClN2O2/c1-21-18(12-5-3-2-4-6-12)17(23)10-14-9-13-7-8-22-19(24)15(13)11-16(14)20/h2-9,11,18,21H,10H2,1H3,(H,22,24)
InChIKeyDLMRBWARHMWUDA-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.25
Rot. Bonds5

About 7-chloro-6-[3-(methylamino)-2-oxo-3-phenylpropyl]-2H-isoquinolin-1-one

7-chloro-6-[3-(methylamino)-2-oxo-3-phenylpropyl]-2H-isoquinolin-1-one (PubChem CID 147383785) has the molecular formula C19H17ClN2O2 and a molecular weight of 340.81 g/mol. Its IUPAC name is 7-chloro-6-[3-(methylamino)-2-oxo-3-phenylpropyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-chloro-6-[3-(methylamino)-2-oxo-3-phenylpropyl]-2H-isoquinolin-1-one
PubChem CID147383785
Molecular FormulaC19H17ClN2O2
Molecular Weight340.81 g/mol
Exact Mass340.10
IUPAC Name7-chloro-6-[3-(methylamino)-2-oxo-3-phenylpropyl]-2H-isoquinolin-1-one
SMILESCNC(C(=O)Cc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
InChIInChI=1S/C19H17ClN2O2/c1-21-18(12-5-3-2-4-6-12)17(23)10-14-9-13-7-8-22-19(24)15(13)11-16(14)20/h2-9,11,18,21H,10H2,1H3,(H,22,24)
InChIKeyDLMRBWARHMWUDA-UHFFFAOYSA-N
XLogP3.25
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(cyclopropylmethylamino)-2-phenylacetamide
CID 59756556
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)propanamide
CID 138521251
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
2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-naphthalen-1-ylpropanamide
CID 68875523
2-(benzylamino)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide
CID 46890138
6,7-bis(hydroxymethyl)-2H-isoquinolin-1-one
CID 71215768
(3R)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-methylpentanamide
CID 143649216
2-amino-N-(1-oxo-2H-isoquinolin-6-yl)-2-phenylacetamide
CID 68873416
7-chloro-6-(2-methylbutan-2-yl)-2H-isoquinolin-1-one
CID 135277421

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[3-(methylamino)-2-oxo-3-phenylpropyl]-2H-isoquinolin-1-one?
The IUPAC name of 7-chloro-6-[3-(methylamino)-2-oxo-3-phenylpropyl]-2H-isoquinolin-1-one (CID 147383785) is 7-chloro-6-[3-(methylamino)-2-oxo-3-phenylpropyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 7-chloro-6-[3-(methylamino)-2-oxo-3-phenylpropyl]-2H-isoquinolin-1-one?
The canonical SMILES for 7-chloro-6-[3-(methylamino)-2-oxo-3-phenylpropyl]-2H-isoquinolin-1-one is CNC(C(=O)Cc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1.
What is the InChIKey of 7-chloro-6-[3-(methylamino)-2-oxo-3-phenylpropyl]-2H-isoquinolin-1-one?
The InChIKey is DLMRBWARHMWUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2/c1-21-18(12-5-3-2-4-6-12)17(23)10-14-9-13-7-8-22-19(24)15(13)11-16(14)20/h2-9,11,18,21H,10H2,1H3,(H,22,24).
What are the key properties of 7-chloro-6-[3-(methylamino)-2-oxo-3-phenylpropyl]-2H-isoquinolin-1-one?
7-chloro-6-[3-(methylamino)-2-oxo-3-phenylpropyl]-2H-isoquinolin-1-one has a molecular weight of 340.81 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[3-(methylamino)-2-oxo-3-phenylpropyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 147383785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).