2-[(4-hydroxyoxan-4-yl)methyl]-3,4-dihydroisoquinolin-1-one

C15H19NO3 — CID 104550608

IUPAC2-[(4-hydroxyoxan-4-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CC1(O)CCOCC1
InChIInChI=1S/C15H19NO3/c17-14-13-4-2-1-3-12(13)5-8-16(14)11-15(18)6-9-19-10-7-15/h1-4,18H,5-11H2
InChIKeyFCTAWAKPJGWOMC-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.23
Rot. Bonds2

About 2-[(4-hydroxyoxan-4-yl)methyl]-3,4-dihydroisoquinolin-1-one

2-[(4-hydroxyoxan-4-yl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 104550608) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[(4-hydroxyoxan-4-yl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(4-hydroxyoxan-4-yl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID104550608
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-[(4-hydroxyoxan-4-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CC1(O)CCOCC1
InChIInChI=1S/C15H19NO3/c17-14-13-4-2-1-3-12(13)5-8-16(14)11-15(18)6-9-19-10-7-15/h1-4,18H,5-11H2
InChIKeyFCTAWAKPJGWOMC-UHFFFAOYSA-N
XLogP1.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4-hydroxyoxan-4-yl)methyl]-3,4-dihydroisoquinolin-1-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

2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 104549927
2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one
CID 104550776
2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 115873461
2-(2-piperidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 115773461
2-[2-amino-2-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 104747758
2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one
CID 20772326
2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one
CID 70927083
3-[(4-hydroxyoxan-4-yl)methyl]-1,3-oxazolidin-2-one
CID 104550613
2-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dihydroisoquinolin-1-one
CID 104501276
2-(oxolan-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 113339957
2-(2-morpholin-4-yl-2-oxoethyl)-4H-isoquinoline-1,3-dione
CID 17449767
2-(3-bromo-2-phenylpropyl)-3,4-dihydroisoquinolin-1-one
CID 65014309

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxyoxan-4-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(4-hydroxyoxan-4-yl)methyl]-3,4-dihydroisoquinolin-1-one (CID 104550608) is 2-[(4-hydroxyoxan-4-yl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(4-hydroxyoxan-4-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(4-hydroxyoxan-4-yl)methyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccccc2CCN1CC1(O)CCOCC1.
What is the InChIKey of 2-[(4-hydroxyoxan-4-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is FCTAWAKPJGWOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c17-14-13-4-2-1-3-12(13)5-8-16(14)11-15(18)6-9-19-10-7-15/h1-4,18H,5-11H2.
What are the key properties of 2-[(4-hydroxyoxan-4-yl)methyl]-3,4-dihydroisoquinolin-1-one?
2-[(4-hydroxyoxan-4-yl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 261.32 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxyoxan-4-yl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 104550608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).