1-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone

C21H16ClN3O — CID 147204772

IUPAC1-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
SMILES[2H]c1c([2H])c([2H])c(C(=O)Cc2cc3cc(-c4cncn4C)ccc3cn2)c(Cl)c1[2H]
InChIInChI=1S/C21H16ClN3O/c1-25-13-23-12-20(25)14-6-7-15-11-24-17(9-16(15)8-14)10-21(26)18-4-2-3-5-19(18)22/h2-9,11-13H,10H2,1H3/i2D,3D,4D,5D
InChIKeyCEAVLCRPQLBRQZ-QFFDRWTDSA-N
MW365.86 g/mol
LogP4.71
Rot. Bonds4

About 1-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone

1-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 147204772) has the molecular formula C21H16ClN3O and a molecular weight of 365.86 g/mol. Its IUPAC name is 1-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID147204772
Molecular FormulaC21H16ClN3O
Molecular Weight365.86 g/mol
Exact Mass365.12
IUPAC Name1-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
SMILES[2H]c1c([2H])c([2H])c(C(=O)Cc2cc3cc(-c4cncn4C)ccc3cn2)c(Cl)c1[2H]
InChIInChI=1S/C21H16ClN3O/c1-25-13-23-12-20(25)14-6-7-15-11-24-17(9-16(15)8-14)10-21(26)18-4-2-3-5-19(18)22/h2-9,11-13H,10H2,1H3/i2D,3D,4D,5D
InChIKeyCEAVLCRPQLBRQZ-QFFDRWTDSA-N
XLogP4.71
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2-[6-(3-methylimidazol-4-yl)-2,7-naphthyridin-3-yl]ethanone
CID 157198042
1-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2-[2-(3-methylimidazol-4-yl)-1,6-naphthyridin-7-yl]ethanone
CID 159169717
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 149080045
1-(7-azabicyclo[2.2.1]heptan-7-yl)-3-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]propan-2-one
CID 153087123
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanone
CID 147155826
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidin-1-yl)-4-pyridinyl]ethanone
CID 159225443
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 147352426
1-[1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 158091038
1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 147308909
1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 157134391
1-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-3-[(2S)-2-methylmorpholin-4-yl]propan-2-one
CID 147038523
2-[7-(3-methylimidazol-4-yl)quinazolin-2-yl]-1-(2,3,5,6-tetradeuterio-4-methylphenyl)ethanone
CID 160792121

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone (CID 147204772) is 1-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone is [2H]c1c([2H])c([2H])c(C(=O)Cc2cc3cc(-c4cncn4C)ccc3cn2)c(Cl)c1[2H].
What is the InChIKey of 1-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is CEAVLCRPQLBRQZ-QFFDRWTDSA-N. The full InChI is InChI=1S/C21H16ClN3O/c1-25-13-23-12-20(25)14-6-7-15-11-24-17(9-16(15)8-14)10-21(26)18-4-2-3-5-19(18)22/h2-9,11-13H,10H2,1H3/i2D,3D,4D,5D.
What are the key properties of 1-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone?
1-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 365.86 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 147204772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).