7-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one

C17H22BrNO2 — CID 103165907

IUPAC7-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCCOC1CC(CC(Br)c2ccc3c(c2)C(=O)NCC3)C1
InChIInChI=1S/C17H22BrNO2/c1-2-21-14-7-11(8-14)9-16(18)13-4-3-12-5-6-19-17(20)15(12)10-13/h3-4,10-11,14,16H,2,5-9H2,1H3,(H,19,20)
InChIKeyKCWQTROAYKPFMP-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.61
Rot. Bonds5

About 7-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one

7-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 103165907) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 7-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID103165907
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name7-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCCOC1CC(CC(Br)c2ccc3c(c2)C(=O)NCC3)C1
InChIInChI=1S/C17H22BrNO2/c1-2-21-14-7-11(8-14)9-16(18)13-4-3-12-5-6-19-17(20)15(12)10-13/h3-4,10-11,14,16H,2,5-9H2,1H3,(H,19,20)
InChIKeyKCWQTROAYKPFMP-UHFFFAOYSA-N
XLogP3.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-1,2-diethylbenzene
CID 103166003
8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526517
6-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-3,4-dihydro-2H-chromene
CID 103165849
7-(2-cycloheptyl-1-hydroxyethyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 114458589
7-(1-chloro-2-cyclobutylethyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 103165904
7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 106828577
7-[bromo-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 114822587
8-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 103557871
8-(1-bromo-4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526472
7-(2-propylpentanoyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 82984569
6-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 103165564
7-[(3-ethylthiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 79974749

Frequently Asked Questions

What is the IUPAC name of 7-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 103165907) is 7-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one is CCOC1CC(CC(Br)c2ccc3c(c2)C(=O)NCC3)C1.
What is the InChIKey of 7-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is KCWQTROAYKPFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-2-21-14-7-11(8-14)9-16(18)13-4-3-12-5-6-19-17(20)15(12)10-13/h3-4,10-11,14,16H,2,5-9H2,1H3,(H,19,20).
What are the key properties of 7-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one?
7-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 352.27 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 103165907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).