7-[hydroxy-(2-methyloxolan-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one

C15H19NO3 — CID 79762447

IUPAC7-[hydroxy-(2-methyloxolan-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC1OCCC1C(O)c1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C15H19NO3/c1-9-12(5-7-19-9)14(17)11-3-2-10-4-6-16-15(18)13(10)8-11/h2-3,8-9,12,14,17H,4-7H2,1H3,(H,16,18)
InChIKeyBCTJVASGCXXPHU-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.43
Rot. Bonds2

About 7-[hydroxy-(2-methyloxolan-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one

7-[hydroxy-(2-methyloxolan-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 79762447) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 7-[hydroxy-(2-methyloxolan-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[hydroxy-(2-methyloxolan-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID79762447
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name7-[hydroxy-(2-methyloxolan-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC1OCCC1C(O)c1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C15H19NO3/c1-9-12(5-7-19-9)14(17)11-3-2-10-4-6-16-15(18)13(10)8-11/h2-3,8-9,12,14,17H,4-7H2,1H3,(H,16,18)
InChIKeyBCTJVASGCXXPHU-UHFFFAOYSA-N
XLogP1.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[hydroxy-(2-methyloxolan-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[hydroxy-(2-methyloxolan-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 79762447) is 7-[hydroxy-(2-methyloxolan-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[hydroxy-(2-methyloxolan-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[hydroxy-(2-methyloxolan-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one is CC1OCCC1C(O)c1ccc2c(c1)C(=O)NCC2.
What is the InChIKey of 7-[hydroxy-(2-methyloxolan-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is BCTJVASGCXXPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-9-12(5-7-19-9)14(17)11-3-2-10-4-6-16-15(18)13(10)8-11/h2-3,8-9,12,14,17H,4-7H2,1H3,(H,16,18).
What are the key properties of 7-[hydroxy-(2-methyloxolan-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
7-[hydroxy-(2-methyloxolan-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 261.32 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[hydroxy-(2-methyloxolan-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 79762447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).