4-isoquinolin-8-ylbutan-2-one

C13H13NO — CID 103144158

IUPAC4-isoquinolin-8-ylbutan-2-one
SMILESCC(=O)CCc1cccc2ccncc12
InChIInChI=1S/C13H13NO/c1-10(15)5-6-11-3-2-4-12-7-8-14-9-13(11)12/h2-4,7-9H,5-6H2,1H3
InChIKeyVBOXUQYCGUDVQD-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.76
Rot. Bonds3

About 4-isoquinolin-8-ylbutan-2-one

4-isoquinolin-8-ylbutan-2-one (PubChem CID 103144158) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-isoquinolin-8-ylbutan-2-one.

Molecular Properties

Compound Name4-isoquinolin-8-ylbutan-2-one
PubChem CID103144158
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name4-isoquinolin-8-ylbutan-2-one
SMILESCC(=O)CCc1cccc2ccncc12
InChIInChI=1S/C13H13NO/c1-10(15)5-6-11-3-2-4-12-7-8-14-9-13(11)12/h2-4,7-9H,5-6H2,1H3
InChIKeyVBOXUQYCGUDVQD-UHFFFAOYSA-N
XLogP2.76
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-isoquinolin-8-ylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-isoquinolin-8-ylpentan-3-one
CID 103144159
3-isoquinolin-5-ylpropanamide
CID 82578287
4-(4-amino-3-pyridinyl)butan-2-one
CID 64522504
isoquinolin-8-ol
CID 135441711
4-isoquinolin-8-ylbutan-1-amine
CID 82577641
isoquinolin-8-ylmethanamine;dihydrochloride
CID 42614394
8-(3-chloro-4,4-dimethylpentyl)isoquinoline
CID 103140904
2-(3-isoquinolin-5-ylpropanoylamino)-3-methylbutanamide
CID 167796229
isoquinolin-8-ylmethanesulfonyl chloride
CID 84702854
azane;4-naphthalen-1-ylbutan-2-one;osmium(2+);bis(trifluoromethanesulfonate)
CID 11767886
3-[3-(naphthalen-1-ylmethyl)-4-pyridinyl]propanoic acid
CID 139483442
isoquinoline-8-carboxylate
CID 86306452

Frequently Asked Questions

What is the IUPAC name of 4-isoquinolin-8-ylbutan-2-one?
The IUPAC name of 4-isoquinolin-8-ylbutan-2-one (CID 103144158) is 4-isoquinolin-8-ylbutan-2-one.
What is the SMILES notation for 4-isoquinolin-8-ylbutan-2-one?
The canonical SMILES for 4-isoquinolin-8-ylbutan-2-one is CC(=O)CCc1cccc2ccncc12.
What is the InChIKey of 4-isoquinolin-8-ylbutan-2-one?
The InChIKey is VBOXUQYCGUDVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-10(15)5-6-11-3-2-4-12-7-8-14-9-13(11)12/h2-4,7-9H,5-6H2,1H3.
What are the key properties of 4-isoquinolin-8-ylbutan-2-one?
4-isoquinolin-8-ylbutan-2-one has a molecular weight of 199.25 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isoquinolin-8-ylbutan-2-one is sourced from PubChem (CID 103144158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).