[7-(1-hydroxybutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone

C20H23NO2 — CID 82175757

IUPAC[7-(1-hydroxybutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
SMILESCCCC(O)c1ccc2c(c1)CN(C(=O)c1ccccc1)CC2
InChIInChI=1S/C20H23NO2/c1-2-6-19(22)17-10-9-15-11-12-21(14-18(15)13-17)20(23)16-7-4-3-5-8-16/h3-5,7-10,13,19,22H,2,6,11-12,14H2,1H3
InChIKeyHMQZBLOYZFIONN-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.72
Rot. Bonds4

About [7-(1-hydroxybutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone

[7-(1-hydroxybutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone (PubChem CID 82175757) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is [7-(1-hydroxybutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[7-(1-hydroxybutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
PubChem CID82175757
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name[7-(1-hydroxybutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
SMILESCCCC(O)c1ccc2c(c1)CN(C(=O)c1ccccc1)CC2
InChIInChI=1S/C20H23NO2/c1-2-6-19(22)17-10-9-15-11-12-21(14-18(15)13-17)20(23)16-7-4-3-5-8-16/h3-5,7-10,13,19,22H,2,6,11-12,14H2,1H3
InChIKeyHMQZBLOYZFIONN-UHFFFAOYSA-N
XLogP3.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[7-(1-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone
CID 82175773
(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 168898310
1-[7-(1-hydroxypentyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 82175706
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 28707219
1-[7-(1-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 82175702
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
(2-fluorophenyl)-[7-(1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 82175783
(4E,6E)-8-amino-7-[amino(ethyl)amino]-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methylnona-4,6,8-trienoic acid
CID 135275542
1-[5-(1-hydroxy-2-phenylethyl)-1,3-dihydroisoindol-2-yl]butan-1-one
CID 82175390
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide
CID 16943640
1-[7-(1-hydroxy-2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 82175648
5-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-hydroxythiophene-2-carboxamide
CID 58924532

Frequently Asked Questions

What is the IUPAC name of [7-(1-hydroxybutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
The IUPAC name of [7-(1-hydroxybutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone (CID 82175757) is [7-(1-hydroxybutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone.
What is the SMILES notation for [7-(1-hydroxybutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
The canonical SMILES for [7-(1-hydroxybutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone is CCCC(O)c1ccc2c(c1)CN(C(=O)c1ccccc1)CC2.
What is the InChIKey of [7-(1-hydroxybutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
The InChIKey is HMQZBLOYZFIONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-2-6-19(22)17-10-9-15-11-12-21(14-18(15)13-17)20(23)16-7-4-3-5-8-16/h3-5,7-10,13,19,22H,2,6,11-12,14H2,1H3.
What are the key properties of [7-(1-hydroxybutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
[7-(1-hydroxybutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone has a molecular weight of 309.41 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1-hydroxybutyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone is sourced from PubChem (CID 82175757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).