7-(2-cycloheptyl-1-hydroxyethyl)-3,4-dihydro-2H-isoquinolin-1-one

C18H25NO2 — CID 114458589

IUPAC7-(2-cycloheptyl-1-hydroxyethyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(C(O)CC3CCCCCC3)cc21
InChIInChI=1S/C18H25NO2/c20-17(11-13-5-3-1-2-4-6-13)15-8-7-14-9-10-19-18(21)16(14)12-15/h7-8,12-13,17,20H,1-6,9-11H2,(H,19,21)
InChIKeyVTNSZJLXSBWMSA-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.37
Rot. Bonds3

About 7-(2-cycloheptyl-1-hydroxyethyl)-3,4-dihydro-2H-isoquinolin-1-one

7-(2-cycloheptyl-1-hydroxyethyl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 114458589) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 7-(2-cycloheptyl-1-hydroxyethyl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-(2-cycloheptyl-1-hydroxyethyl)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID114458589
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name7-(2-cycloheptyl-1-hydroxyethyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(C(O)CC3CCCCCC3)cc21
InChIInChI=1S/C18H25NO2/c20-17(11-13-5-3-1-2-4-6-13)15-8-7-14-9-10-19-18(21)16(14)12-15/h7-8,12-13,17,20H,1-6,9-11H2,(H,19,21)
InChIKeyVTNSZJLXSBWMSA-UHFFFAOYSA-N
XLogP3.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

7-(1-chloro-2-cyclobutylethyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 103165904
7-[1-hydroxy-3-(oxolan-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 65157947
8-[chloro(cyclohexyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526446
7-(2-cyclohexyl-1-hydroxyethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61080673
8-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526222
7-(2-cyclopentyl-1-hydroxyethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61083386
7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 106828577
7-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 103165907
7-[hydroxy-(2-methyloxolan-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 79762447
8-[hydroxy(oxolan-3-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526261
2-cyclohexyl-1-(3,4-dichlorophenyl)ethanol
CID 63426977
1-(3-chloro-4-methylphenyl)-2-cycloheptylethanol
CID 107562179

Frequently Asked Questions

What is the IUPAC name of 7-(2-cycloheptyl-1-hydroxyethyl)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-(2-cycloheptyl-1-hydroxyethyl)-3,4-dihydro-2H-isoquinolin-1-one (CID 114458589) is 7-(2-cycloheptyl-1-hydroxyethyl)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-(2-cycloheptyl-1-hydroxyethyl)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-(2-cycloheptyl-1-hydroxyethyl)-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2ccc(C(O)CC3CCCCCC3)cc21.
What is the InChIKey of 7-(2-cycloheptyl-1-hydroxyethyl)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is VTNSZJLXSBWMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c20-17(11-13-5-3-1-2-4-6-13)15-8-7-14-9-10-19-18(21)16(14)12-15/h7-8,12-13,17,20H,1-6,9-11H2,(H,19,21).
What are the key properties of 7-(2-cycloheptyl-1-hydroxyethyl)-3,4-dihydro-2H-isoquinolin-1-one?
7-(2-cycloheptyl-1-hydroxyethyl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 287.40 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-cycloheptyl-1-hydroxyethyl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 114458589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).