5,7-dichloro-2-[(5-methyl-1H-imidazol-4-yl)methyl]isoquinolin-1-one

C14H11Cl2N3O — CID 10040903

IUPAC5,7-dichloro-2-[(5-methyl-1H-imidazol-4-yl)methyl]isoquinolin-1-one
SMILESCc1[nH]cnc1Cn1ccc2c(Cl)cc(Cl)cc2c1=O
InChIInChI=1S/C14H11Cl2N3O/c1-8-13(18-7-17-8)6-19-3-2-10-11(14(19)20)4-9(15)5-12(10)16/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyIXPSNFJLYKYNLZ-UHFFFAOYSA-N
MW308.17 g/mol
LogP3.39
Rot. Bonds2

About 5,7-dichloro-2-[(5-methyl-1H-imidazol-4-yl)methyl]isoquinolin-1-one

5,7-dichloro-2-[(5-methyl-1H-imidazol-4-yl)methyl]isoquinolin-1-one (PubChem CID 10040903) has the molecular formula C14H11Cl2N3O and a molecular weight of 308.17 g/mol. Its IUPAC name is 5,7-dichloro-2-[(5-methyl-1H-imidazol-4-yl)methyl]isoquinolin-1-one.

Molecular Properties

Compound Name5,7-dichloro-2-[(5-methyl-1H-imidazol-4-yl)methyl]isoquinolin-1-one
PubChem CID10040903
Molecular FormulaC14H11Cl2N3O
Molecular Weight308.17 g/mol
Exact Mass307.03
IUPAC Name5,7-dichloro-2-[(5-methyl-1H-imidazol-4-yl)methyl]isoquinolin-1-one
SMILESCc1[nH]cnc1Cn1ccc2c(Cl)cc(Cl)cc2c1=O
InChIInChI=1S/C14H11Cl2N3O/c1-8-13(18-7-17-8)6-19-3-2-10-11(14(19)20)4-9(15)5-12(10)16/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyIXPSNFJLYKYNLZ-UHFFFAOYSA-N
XLogP3.39
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-2-[(5-methyl-1H-imidazol-4-yl)methyl]isoquinolin-1-one?
The IUPAC name of 5,7-dichloro-2-[(5-methyl-1H-imidazol-4-yl)methyl]isoquinolin-1-one (CID 10040903) is 5,7-dichloro-2-[(5-methyl-1H-imidazol-4-yl)methyl]isoquinolin-1-one.
What is the SMILES notation for 5,7-dichloro-2-[(5-methyl-1H-imidazol-4-yl)methyl]isoquinolin-1-one?
The canonical SMILES for 5,7-dichloro-2-[(5-methyl-1H-imidazol-4-yl)methyl]isoquinolin-1-one is Cc1[nH]cnc1Cn1ccc2c(Cl)cc(Cl)cc2c1=O.
What is the InChIKey of 5,7-dichloro-2-[(5-methyl-1H-imidazol-4-yl)methyl]isoquinolin-1-one?
The InChIKey is IXPSNFJLYKYNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3O/c1-8-13(18-7-17-8)6-19-3-2-10-11(14(19)20)4-9(15)5-12(10)16/h2-5,7H,6H2,1H3,(H,17,18).
What are the key properties of 5,7-dichloro-2-[(5-methyl-1H-imidazol-4-yl)methyl]isoquinolin-1-one?
5,7-dichloro-2-[(5-methyl-1H-imidazol-4-yl)methyl]isoquinolin-1-one has a molecular weight of 308.17 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-2-[(5-methyl-1H-imidazol-4-yl)methyl]isoquinolin-1-one is sourced from PubChem (CID 10040903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).