1-isoquinolin-4-yl-3-(oxan-2-yl)propan-1-one

C17H19NO2 — CID 114971970

IUPAC1-isoquinolin-4-yl-3-(oxan-2-yl)propan-1-one
SMILESO=C(CCC1CCCCO1)c1cncc2ccccc12
InChIInChI=1S/C17H19NO2/c19-17(9-8-14-6-3-4-10-20-14)16-12-18-11-13-5-1-2-7-15(13)16/h1-2,5,7,11-12,14H,3-4,6,8-10H2
InChIKeyZBYJUYOPEBVFFH-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.77
Rot. Bonds4

About 1-isoquinolin-4-yl-3-(oxan-2-yl)propan-1-one

1-isoquinolin-4-yl-3-(oxan-2-yl)propan-1-one (PubChem CID 114971970) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-isoquinolin-4-yl-3-(oxan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-isoquinolin-4-yl-3-(oxan-2-yl)propan-1-one
PubChem CID114971970
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name1-isoquinolin-4-yl-3-(oxan-2-yl)propan-1-one
SMILESO=C(CCC1CCCCO1)c1cncc2ccccc12
InChIInChI=1S/C17H19NO2/c19-17(9-8-14-6-3-4-10-20-14)16-12-18-11-13-5-1-2-7-15(13)16/h1-2,5,7,11-12,14H,3-4,6,8-10H2
InChIKeyZBYJUYOPEBVFFH-UHFFFAOYSA-N
XLogP3.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(oxan-2-yl)-1-quinolin-3-ylpropan-1-one
CID 114963138
1-(3-aminonaphthalen-2-yl)-3-(oxolan-2-yl)propan-1-one
CID 116560398
N-(isoquinolin-4-ylmethyl)-2-(oxan-2-yl)ethanamine
CID 103992913
1-isoquinolin-4-yl-N-methyl-3-(oxan-2-yl)propan-1-amine
CID 115856332
3-(oxolan-2-yl)-1-quinolin-5-ylpropan-1-one
CID 115789835
3-(oxan-2-yl)-1-(2-phenylpyrazol-3-yl)propan-1-one
CID 107331880
1-(2,6-difluorophenyl)-3-(oxan-2-yl)propan-1-one
CID 114972950
3-(oxolan-2-yl)-1-(3-phenyltriazol-4-yl)propan-1-one
CID 115806425
5-[3-(oxan-2-yl)propanoyl]furan-2-carboxylic acid
CID 106946697
1-(2-tert-butylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 114976956
1-(6-methyl-3-pyridinyl)-3-(oxan-2-yl)propan-1-one
CID 114971598
1-(1,2-dihydroacenaphthylen-5-yl)-3-(oxolan-2-yl)propan-1-one
CID 114939092

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-4-yl-3-(oxan-2-yl)propan-1-one?
The IUPAC name of 1-isoquinolin-4-yl-3-(oxan-2-yl)propan-1-one (CID 114971970) is 1-isoquinolin-4-yl-3-(oxan-2-yl)propan-1-one.
What is the SMILES notation for 1-isoquinolin-4-yl-3-(oxan-2-yl)propan-1-one?
The canonical SMILES for 1-isoquinolin-4-yl-3-(oxan-2-yl)propan-1-one is O=C(CCC1CCCCO1)c1cncc2ccccc12.
What is the InChIKey of 1-isoquinolin-4-yl-3-(oxan-2-yl)propan-1-one?
The InChIKey is ZBYJUYOPEBVFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c19-17(9-8-14-6-3-4-10-20-14)16-12-18-11-13-5-1-2-7-15(13)16/h1-2,5,7,11-12,14H,3-4,6,8-10H2.
What are the key properties of 1-isoquinolin-4-yl-3-(oxan-2-yl)propan-1-one?
1-isoquinolin-4-yl-3-(oxan-2-yl)propan-1-one has a molecular weight of 269.34 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-4-yl-3-(oxan-2-yl)propan-1-one is sourced from PubChem (CID 114971970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).