1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one

C16H15NO — CID 2867141

IUPAC1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one
SMILESCc1ccc(C2NC(=O)Cc3ccccc32)cc1
InChIInChI=1S/C16H15NO/c1-11-6-8-12(9-7-11)16-14-5-3-2-4-13(14)10-15(18)17-16/h2-9,16H,10H2,1H3,(H,17,18)
InChIKeyCPWIHCKLMQQZOX-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.76
Rot. Bonds1

About 1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one

1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 2867141) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID2867141
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one
SMILESCc1ccc(C2NC(=O)Cc3ccccc32)cc1
InChIInChI=1S/C16H15NO/c1-11-6-8-12(9-7-11)16-14-5-3-2-4-13(14)10-15(18)17-16/h2-9,16H,10H2,1H3,(H,17,18)
InChIKeyCPWIHCKLMQQZOX-UHFFFAOYSA-N
XLogP2.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,4-dihydroisoquinolin-1(2H)-one
CID 150896
3,4-dihydro-5-methyl-1(2H)-isoquinolinone
CID 148140
1-phenyl-1,4-dihydroisoquinolin-3(2H)-one
CID 28576
3-Azatricyclo[7.3.1.0,5,13]trideca-1(12),5(13),6,8,10-pentaen-2-one
CID 10130246
3-Methyl-3,4-dihydroisoquinolin-1(2H)-one
CID 2826771
6-Phenylpiperidin-2-one
CID 600225
N-(1-benzylpiperidin-4-yl)-2-methylbenzamide
CID 702493
1'-(cis-4-Isopropylcyclohexyl)-1,2-dihydro-3H-spiro[isoquinoline-4,4'-piperidin]-3-one
CID 24776407
VU0240382
CID 51346799
N-ethyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25216680
N-methyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25216683
(3R)-3-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide
CID 134355432

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one (CID 2867141) is 1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one is Cc1ccc(C2NC(=O)Cc3ccccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is CPWIHCKLMQQZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO/c1-11-6-8-12(9-7-11)16-14-5-3-2-4-13(14)10-15(18)17-16/h2-9,16H,10H2,1H3,(H,17,18).
What are the key properties of 1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one?
1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 237.30 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 2867141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).