5-[5-[(3-chloro-5-fluorophenyl)methyl]pyridazin-3-yl]-2-methyl-3,4-dihydroisoquinolin-1-one

C21H17ClFN3O — CID 178059726

IUPAC5-[5-[(3-chloro-5-fluorophenyl)methyl]pyridazin-3-yl]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2c(cccc2-c2cc(Cc3cc(F)cc(Cl)c3)cnn2)C1=O
InChIInChI=1S/C21H17ClFN3O/c1-26-6-5-17-18(3-2-4-19(17)21(26)27)20-10-14(12-24-25-20)7-13-8-15(22)11-16(23)9-13/h2-4,8-12H,5-7H2,1H3
InChIKeyYLRBLLJCBAUBBX-UHFFFAOYSA-N
MW381.84 g/mol
LogP4.16
Rot. Bonds3

About 5-[5-[(3-chloro-5-fluorophenyl)methyl]pyridazin-3-yl]-2-methyl-3,4-dihydroisoquinolin-1-one

5-[5-[(3-chloro-5-fluorophenyl)methyl]pyridazin-3-yl]-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 178059726) has the molecular formula C21H17ClFN3O and a molecular weight of 381.84 g/mol. Its IUPAC name is 5-[5-[(3-chloro-5-fluorophenyl)methyl]pyridazin-3-yl]-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5-[5-[(3-chloro-5-fluorophenyl)methyl]pyridazin-3-yl]-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID178059726
Molecular FormulaC21H17ClFN3O
Molecular Weight381.84 g/mol
Exact Mass381.10
IUPAC Name5-[5-[(3-chloro-5-fluorophenyl)methyl]pyridazin-3-yl]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2c(cccc2-c2cc(Cc3cc(F)cc(Cl)c3)cnn2)C1=O
InChIInChI=1S/C21H17ClFN3O/c1-26-6-5-17-18(3-2-4-19(17)21(26)27)20-10-14(12-24-25-20)7-13-8-15(22)11-16(23)9-13/h2-4,8-12H,5-7H2,1H3
InChIKeyYLRBLLJCBAUBBX-UHFFFAOYSA-N
XLogP4.16
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3-chloro-5-fluorophenyl)methyl]pyridazin-3-yl]-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5-[5-[(3-chloro-5-fluorophenyl)methyl]pyridazin-3-yl]-2-methyl-3,4-dihydroisoquinolin-1-one (CID 178059726) is 5-[5-[(3-chloro-5-fluorophenyl)methyl]pyridazin-3-yl]-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5-[5-[(3-chloro-5-fluorophenyl)methyl]pyridazin-3-yl]-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5-[5-[(3-chloro-5-fluorophenyl)methyl]pyridazin-3-yl]-2-methyl-3,4-dihydroisoquinolin-1-one is CN1CCc2c(cccc2-c2cc(Cc3cc(F)cc(Cl)c3)cnn2)C1=O.
What is the InChIKey of 5-[5-[(3-chloro-5-fluorophenyl)methyl]pyridazin-3-yl]-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is YLRBLLJCBAUBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O/c1-26-6-5-17-18(3-2-4-19(17)21(26)27)20-10-14(12-24-25-20)7-13-8-15(22)11-16(23)9-13/h2-4,8-12H,5-7H2,1H3.
What are the key properties of 5-[5-[(3-chloro-5-fluorophenyl)methyl]pyridazin-3-yl]-2-methyl-3,4-dihydroisoquinolin-1-one?
5-[5-[(3-chloro-5-fluorophenyl)methyl]pyridazin-3-yl]-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 381.84 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3-chloro-5-fluorophenyl)methyl]pyridazin-3-yl]-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 178059726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).