1-(2-fluorophenyl)-4-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)pyridazine-3-carboxamide

C21H19FN4O2 — CID 166363365

IUPAC1-(2-fluorophenyl)-4-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)pyridazine-3-carboxamide
SMILESO=C(NCC1NCCc2ccccc21)c1nn(-c2ccccc2F)ccc1=O
InChIInChI=1S/C21H19FN4O2/c22-16-7-3-4-8-18(16)26-12-10-19(27)20(25-26)21(28)24-13-17-15-6-2-1-5-14(15)9-11-23-17/h1-8,10,12,17,23H,9,11,13H2,(H,24,28)
InChIKeyZYXMHKBIXIKLMX-UHFFFAOYSA-N
MW378.41 g/mol
LogP1.99
Rot. Bonds4

About 1-(2-fluorophenyl)-4-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)pyridazine-3-carboxamide

1-(2-fluorophenyl)-4-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)pyridazine-3-carboxamide (PubChem CID 166363365) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)pyridazine-3-carboxamide
PubChem CID166363365
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name1-(2-fluorophenyl)-4-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)pyridazine-3-carboxamide
SMILESO=C(NCC1NCCc2ccccc21)c1nn(-c2ccccc2F)ccc1=O
InChIInChI=1S/C21H19FN4O2/c22-16-7-3-4-8-18(16)26-12-10-19(27)20(25-26)21(28)24-13-17-15-6-2-1-5-14(15)9-11-23-17/h1-8,10,12,17,23H,9,11,13H2,(H,24,28)
InChIKeyZYXMHKBIXIKLMX-UHFFFAOYSA-N
XLogP1.99
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)pyridazine-3-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-4-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)pyridazine-3-carboxamide (CID 166363365) is 1-(2-fluorophenyl)-4-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-4-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)pyridazine-3-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-4-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)pyridazine-3-carboxamide is O=C(NCC1NCCc2ccccc21)c1nn(-c2ccccc2F)ccc1=O.
What is the InChIKey of 1-(2-fluorophenyl)-4-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)pyridazine-3-carboxamide?
The InChIKey is ZYXMHKBIXIKLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2/c22-16-7-3-4-8-18(16)26-12-10-19(27)20(25-26)21(28)24-13-17-15-6-2-1-5-14(15)9-11-23-17/h1-8,10,12,17,23H,9,11,13H2,(H,24,28).
What are the key properties of 1-(2-fluorophenyl)-4-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)pyridazine-3-carboxamide?
1-(2-fluorophenyl)-4-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)pyridazine-3-carboxamide has a molecular weight of 378.41 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-oxo-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 166363365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).