7-(1-chloro-2-cyclobutylethyl)-3,4-dihydro-2H-isoquinolin-1-one

C15H18ClNO — CID 103165904

IUPAC7-(1-chloro-2-cyclobutylethyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(C(Cl)CC3CCC3)cc21
InChIInChI=1S/C15H18ClNO/c16-14(8-10-2-1-3-10)12-5-4-11-6-7-17-15(18)13(11)9-12/h4-5,9-10,14H,1-3,6-8H2,(H,17,18)
InChIKeyYURGDUCICFWAFT-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.44
Rot. Bonds3

About 7-(1-chloro-2-cyclobutylethyl)-3,4-dihydro-2H-isoquinolin-1-one

7-(1-chloro-2-cyclobutylethyl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 103165904) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is 7-(1-chloro-2-cyclobutylethyl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-(1-chloro-2-cyclobutylethyl)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID103165904
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name7-(1-chloro-2-cyclobutylethyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(C(Cl)CC3CCC3)cc21
InChIInChI=1S/C15H18ClNO/c16-14(8-10-2-1-3-10)12-5-4-11-6-7-17-15(18)13(11)9-12/h4-5,9-10,14H,1-3,6-8H2,(H,17,18)
InChIKeyYURGDUCICFWAFT-UHFFFAOYSA-N
XLogP3.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

7-(2-cycloheptyl-1-hydroxyethyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 114458589
8-[chloro(cyclohexyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526446
8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526384
7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 103211141
8-[cyclobutyl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525702
7-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 103211140
8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526381
7-[methylamino-(2-methylcyclopentyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 107177863
8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526517
8-[amino(7-bicyclo[4.1.0]heptanyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525589
7-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 103165907
7-[1-hydroxy-3-(oxolan-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 65157947

Frequently Asked Questions

What is the IUPAC name of 7-(1-chloro-2-cyclobutylethyl)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-(1-chloro-2-cyclobutylethyl)-3,4-dihydro-2H-isoquinolin-1-one (CID 103165904) is 7-(1-chloro-2-cyclobutylethyl)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-(1-chloro-2-cyclobutylethyl)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-(1-chloro-2-cyclobutylethyl)-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2ccc(C(Cl)CC3CCC3)cc21.
What is the InChIKey of 7-(1-chloro-2-cyclobutylethyl)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is YURGDUCICFWAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO/c16-14(8-10-2-1-3-10)12-5-4-11-6-7-17-15(18)13(11)9-12/h4-5,9-10,14H,1-3,6-8H2,(H,17,18).
What are the key properties of 7-(1-chloro-2-cyclobutylethyl)-3,4-dihydro-2H-isoquinolin-1-one?
7-(1-chloro-2-cyclobutylethyl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 263.77 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-chloro-2-cyclobutylethyl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 103165904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).