1-(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethyltriazol-4-yl)ethanone

C16H19ClN4O — CID 136565712

IUPAC1-(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethyltriazol-4-yl)ethanone
SMILESCCn1cc(CC(=O)N2CCc3ccc(Cl)c(C)c3C2)nn1
InChIInChI=1S/C16H19ClN4O/c1-3-21-9-13(18-19-21)8-16(22)20-7-6-12-4-5-15(17)11(2)14(12)10-20/h4-5,9H,3,6-8,10H2,1-2H3
InChIKeySHOFEDDYTHNMBM-UHFFFAOYSA-N
MW318.81 g/mol
LogP2.39
Rot. Bonds3

About 1-(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethyltriazol-4-yl)ethanone

1-(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethyltriazol-4-yl)ethanone (PubChem CID 136565712) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 1-(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethyltriazol-4-yl)ethanone
PubChem CID136565712
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name1-(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethyltriazol-4-yl)ethanone
SMILESCCn1cc(CC(=O)N2CCc3ccc(Cl)c(C)c3C2)nn1
InChIInChI=1S/C16H19ClN4O/c1-3-21-9-13(18-19-21)8-16(22)20-7-6-12-4-5-15(17)11(2)14(12)10-20/h4-5,9H,3,6-8,10H2,1-2H3
InChIKeySHOFEDDYTHNMBM-UHFFFAOYSA-N
XLogP2.39
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethyltriazol-4-yl)ethanone?
The IUPAC name of 1-(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethyltriazol-4-yl)ethanone (CID 136565712) is 1-(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethyltriazol-4-yl)ethanone?
The canonical SMILES for 1-(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethyltriazol-4-yl)ethanone is CCn1cc(CC(=O)N2CCc3ccc(Cl)c(C)c3C2)nn1.
What is the InChIKey of 1-(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethyltriazol-4-yl)ethanone?
The InChIKey is SHOFEDDYTHNMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-3-21-9-13(18-19-21)8-16(22)20-7-6-12-4-5-15(17)11(2)14(12)10-20/h4-5,9H,3,6-8,10H2,1-2H3.
What are the key properties of 1-(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethyltriazol-4-yl)ethanone?
1-(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethyltriazol-4-yl)ethanone has a molecular weight of 318.81 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethyltriazol-4-yl)ethanone is sourced from PubChem (CID 136565712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).