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

C16H21NO3 — CID 65157947

IUPAC7-[1-hydroxy-3-(oxolan-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(C(O)CCC3CCCO3)cc21
InChIInChI=1S/C16H21NO3/c18-15(6-5-13-2-1-9-20-13)12-4-3-11-7-8-17-16(19)14(11)10-12/h3-4,10,13,15,18H,1-2,5-9H2,(H,17,19)
InChIKeyBOPPBHAAJJMLJP-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.97
Rot. Bonds4

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

7-[1-hydroxy-3-(oxolan-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 65157947) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 7-[1-hydroxy-3-(oxolan-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[1-hydroxy-3-(oxolan-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID65157947
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name7-[1-hydroxy-3-(oxolan-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(C(O)CCC3CCCO3)cc21
InChIInChI=1S/C16H21NO3/c18-15(6-5-13-2-1-9-20-13)12-4-3-11-7-8-17-16(19)14(11)10-12/h3-4,10,13,15,18H,1-2,5-9H2,(H,17,19)
InChIKeyBOPPBHAAJJMLJP-UHFFFAOYSA-N
XLogP1.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-dihydro-2-benzofuran-5-yl)-3-(oxolan-2-yl)propan-1-ol
CID 65158240
1-(3-bromophenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65161913
7-[hydroxy-(2-methyloxolan-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 79762447
5-[1-hydroxy-3-(oxolan-2-yl)propyl]-1-methyl-3H-indol-2-one
CID 65160268
1-(4-chloro-3-fluorophenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65161657
1-(2-methyl-4-pyridinyl)-3-(oxolan-2-yl)propan-1-ol
CID 106756236
1-(3-chloro-4-fluorophenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65167485
1-(4-methoxyphenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65160366
7-(1-chloro-2-cyclobutylethyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 103165904
8-[hydroxy-(3-methyloxolan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526200
1-(6-methyl-3-pyridinyl)-3-(oxolan-2-yl)propan-1-ol
CID 104822985
1-(4-butylphenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65160664

Frequently Asked Questions

What is the IUPAC name of 7-[1-hydroxy-3-(oxolan-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[1-hydroxy-3-(oxolan-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 65157947) is 7-[1-hydroxy-3-(oxolan-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[1-hydroxy-3-(oxolan-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[1-hydroxy-3-(oxolan-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2ccc(C(O)CCC3CCCO3)cc21.
What is the InChIKey of 7-[1-hydroxy-3-(oxolan-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is BOPPBHAAJJMLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c18-15(6-5-13-2-1-9-20-13)12-4-3-11-7-8-17-16(19)14(11)10-12/h3-4,10,13,15,18H,1-2,5-9H2,(H,17,19).
What are the key properties of 7-[1-hydroxy-3-(oxolan-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-1-one?
7-[1-hydroxy-3-(oxolan-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 275.35 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-hydroxy-3-(oxolan-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 65157947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).