5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one

C14H15Cl2NO2 — CID 135328869

IUPAC5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(c1cc(Cl)c2c(c1Cl)C(=O)NCC2)C1COC1
InChIInChI=1S/C14H15Cl2NO2/c1-7(8-5-19-6-8)10-4-11(15)9-2-3-17-14(18)12(9)13(10)16/h4,7-8H,2-3,5-6H2,1H3,(H,17,18)
InChIKeyNZEGLPQSOQUBOF-UHFFFAOYSA-N
MW300.19 g/mol
LogP3.03
Rot. Bonds2

About 5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one

5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 135328869) has the molecular formula C14H15Cl2NO2 and a molecular weight of 300.19 g/mol. Its IUPAC name is 5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID135328869
Molecular FormulaC14H15Cl2NO2
Molecular Weight300.19 g/mol
Exact Mass299.05
IUPAC Name5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(c1cc(Cl)c2c(c1Cl)C(=O)NCC2)C1COC1
InChIInChI=1S/C14H15Cl2NO2/c1-7(8-5-19-6-8)10-4-11(15)9-2-3-17-14(18)12(9)13(10)16/h4,7-8H,2-3,5-6H2,1H3,(H,17,18)
InChIKeyNZEGLPQSOQUBOF-UHFFFAOYSA-N
XLogP3.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 135328869) is 5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one is CC(c1cc(Cl)c2c(c1Cl)C(=O)NCC2)C1COC1.
What is the InChIKey of 5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is NZEGLPQSOQUBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO2/c1-7(8-5-19-6-8)10-4-11(15)9-2-3-17-14(18)12(9)13(10)16/h4,7-8H,2-3,5-6H2,1H3,(H,17,18).
What are the key properties of 5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one?
5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 300.19 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-7-[1-(oxetan-3-yl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 135328869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).