7-[1-(4-chlorophenyl)ethylamino]-2H-isoquinolin-1-one

C17H15ClN2O — CID 177299392

IUPAC7-[1-(4-chlorophenyl)ethylamino]-2H-isoquinolin-1-one
SMILESCC(Nc1ccc2cc[nH]c(=O)c2c1)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O/c1-11(12-2-5-14(18)6-3-12)20-15-7-4-13-8-9-19-17(21)16(13)10-15/h2-11,20H,1H3,(H,19,21)
InChIKeyXBQPRWDRMUSFAC-UHFFFAOYSA-N
MW298.77 g/mol
LogP4.35
Rot. Bonds3

About 7-[1-(4-chlorophenyl)ethylamino]-2H-isoquinolin-1-one

7-[1-(4-chlorophenyl)ethylamino]-2H-isoquinolin-1-one (PubChem CID 177299392) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is 7-[1-(4-chlorophenyl)ethylamino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[1-(4-chlorophenyl)ethylamino]-2H-isoquinolin-1-one
PubChem CID177299392
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC Name7-[1-(4-chlorophenyl)ethylamino]-2H-isoquinolin-1-one
SMILESCC(Nc1ccc2cc[nH]c(=O)c2c1)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O/c1-11(12-2-5-14(18)6-3-12)20-15-7-4-13-8-9-19-17(21)16(13)10-15/h2-11,20H,1H3,(H,19,21)
InChIKeyXBQPRWDRMUSFAC-UHFFFAOYSA-N
XLogP4.35
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

7-propan-2-yl-2H-isoquinolin-1-one
CID 59592854
4-chloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43107320
5-[1-(4-chlorophenyl)ethylamino]-1,3-dihydrobenzimidazol-2-one
CID 43201877
3,4-dichloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43096908
methyl 2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate
CID 59315581
N-[1-(4-fluorophenyl)ethyl]-1H-indol-5-amine
CID 43204264
(1S)-1-(4-chlorophenyl)-N-(1H-indol-6-ylmethyl)ethanamine
CID 102911528
N-[1-(3-chlorophenyl)ethyl]-1H-indol-5-amine
CID 43093889
N-[1-(4-chlorophenyl)ethyl]-2,3-dihydro-1H-inden-5-amine
CID 43096931
N-[1-(4-chlorophenyl)ethyl]-4-fluoro-3-methoxyaniline
CID 114837677
N-[1-(4-propylphenyl)ethyl]-1H-indol-5-amine
CID 43103805
N-[1-(4-chlorophenyl)ethyl]-3,5-difluoroaniline
CID 43106541

Frequently Asked Questions

What is the IUPAC name of 7-[1-(4-chlorophenyl)ethylamino]-2H-isoquinolin-1-one?
The IUPAC name of 7-[1-(4-chlorophenyl)ethylamino]-2H-isoquinolin-1-one (CID 177299392) is 7-[1-(4-chlorophenyl)ethylamino]-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[1-(4-chlorophenyl)ethylamino]-2H-isoquinolin-1-one?
The canonical SMILES for 7-[1-(4-chlorophenyl)ethylamino]-2H-isoquinolin-1-one is CC(Nc1ccc2cc[nH]c(=O)c2c1)c1ccc(Cl)cc1.
What is the InChIKey of 7-[1-(4-chlorophenyl)ethylamino]-2H-isoquinolin-1-one?
The InChIKey is XBQPRWDRMUSFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c1-11(12-2-5-14(18)6-3-12)20-15-7-4-13-8-9-19-17(21)16(13)10-15/h2-11,20H,1H3,(H,19,21).
What are the key properties of 7-[1-(4-chlorophenyl)ethylamino]-2H-isoquinolin-1-one?
7-[1-(4-chlorophenyl)ethylamino]-2H-isoquinolin-1-one has a molecular weight of 298.77 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(4-chlorophenyl)ethylamino]-2H-isoquinolin-1-one is sourced from PubChem (CID 177299392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).