4-cyclopropyl-3-phenyl-2-propan-2-ylisoquinolin-1-one

C21H21NO — CID 71531403

IUPAC4-cyclopropyl-3-phenyl-2-propan-2-ylisoquinolin-1-one
SMILESCC(C)n1c(-c2ccccc2)c(C2CC2)c2ccccc2c1=O
InChIInChI=1S/C21H21NO/c1-14(2)22-20(16-8-4-3-5-9-16)19(15-12-13-15)17-10-6-7-11-18(17)21(22)23/h3-11,14-15H,12-13H2,1-2H3
InChIKeyOHKNSDHWQJKXTD-UHFFFAOYSA-N
MW303.41 g/mol
LogP5.13
Rot. Bonds3

About 4-cyclopropyl-3-phenyl-2-propan-2-ylisoquinolin-1-one

4-cyclopropyl-3-phenyl-2-propan-2-ylisoquinolin-1-one (PubChem CID 71531403) has the molecular formula C21H21NO and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-cyclopropyl-3-phenyl-2-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name4-cyclopropyl-3-phenyl-2-propan-2-ylisoquinolin-1-one
PubChem CID71531403
Molecular FormulaC21H21NO
Molecular Weight303.41 g/mol
Exact Mass303.16
IUPAC Name4-cyclopropyl-3-phenyl-2-propan-2-ylisoquinolin-1-one
SMILESCC(C)n1c(-c2ccccc2)c(C2CC2)c2ccccc2c1=O
InChIInChI=1S/C21H21NO/c1-14(2)22-20(16-8-4-3-5-9-16)19(15-12-13-15)17-10-6-7-11-18(17)21(22)23/h3-11,14-15H,12-13H2,1-2H3
InChIKeyOHKNSDHWQJKXTD-UHFFFAOYSA-N
XLogP5.13
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.41
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-cyclopropyl-6-fluoro-2-methyl-3-phenylisoquinolin-1-one
CID 71531530
2-cyclohexylsulfanyl-3-propan-2-ylquinazolin-4-one
CID 10086293
4-cyclopropyl-2-methyl-3-propylisoquinolin-1-one
CID 71531401
6-[(1S)-1-phenylethyl]benzo[d][2]benzazepine-5,7-dione
CID 12914074
3,10-diphenyltetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene
CID 11834975
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-propan-2-ylquinazolin-4-one
CID 60564006
4,5-diphenyl-1-propan-2-ylpyrrole-2,3-dicarboxylic acid
CID 69466497
2-methyl-3-phenyl-4-(propan-2-yloxymethyl)isoquinolin-1-one
CID 56951295
N-(dicyclopropylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide
CID 31191233
2-(3-cyclohexyl-2-phenylindol-1-yl)-1-(dimethylamino)ethanol
CID 141127629
5-methyl-6-phenylcinnolino[2,1-b]phthalazine-8,13-dione
CID 132991044
2,3-dimethyl-4-phenylisoquinolin-1-one;ethane
CID 142130095

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-phenyl-2-propan-2-ylisoquinolin-1-one?
The IUPAC name of 4-cyclopropyl-3-phenyl-2-propan-2-ylisoquinolin-1-one (CID 71531403) is 4-cyclopropyl-3-phenyl-2-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 4-cyclopropyl-3-phenyl-2-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 4-cyclopropyl-3-phenyl-2-propan-2-ylisoquinolin-1-one is CC(C)n1c(-c2ccccc2)c(C2CC2)c2ccccc2c1=O.
What is the InChIKey of 4-cyclopropyl-3-phenyl-2-propan-2-ylisoquinolin-1-one?
The InChIKey is OHKNSDHWQJKXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO/c1-14(2)22-20(16-8-4-3-5-9-16)19(15-12-13-15)17-10-6-7-11-18(17)21(22)23/h3-11,14-15H,12-13H2,1-2H3.
What are the key properties of 4-cyclopropyl-3-phenyl-2-propan-2-ylisoquinolin-1-one?
4-cyclopropyl-3-phenyl-2-propan-2-ylisoquinolin-1-one has a molecular weight of 303.41 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-phenyl-2-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 71531403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).