3-[4-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one

C18H21FN4O2 — CID 119423489

IUPAC3-[4-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCC(CN)CC2)nn1-c1ccccc1F
InChIInChI=1S/C18H21FN4O2/c1-12-10-16(24)17(18(25)22-8-6-13(11-20)7-9-22)21-23(12)15-5-3-2-4-14(15)19/h2-5,10,13H,6-9,11,20H2,1H3
InChIKeyKCEACIDPHWKZIV-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.49
Rot. Bonds3

About 3-[4-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one

3-[4-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one (PubChem CID 119423489) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-[4-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one.

Molecular Properties

Compound Name3-[4-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
PubChem CID119423489
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name3-[4-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCC(CN)CC2)nn1-c1ccccc1F
InChIInChI=1S/C18H21FN4O2/c1-12-10-16(24)17(18(25)22-8-6-13(11-20)7-9-22)21-23(12)15-5-3-2-4-14(15)19/h2-5,10,13H,6-9,11,20H2,1H3
InChIKeyKCEACIDPHWKZIV-UHFFFAOYSA-N
XLogP1.49
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one?
The IUPAC name of 3-[4-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one (CID 119423489) is 3-[4-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one.
What is the SMILES notation for 3-[4-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one?
The canonical SMILES for 3-[4-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one is Cc1cc(=O)c(C(=O)N2CCC(CN)CC2)nn1-c1ccccc1F.
What is the InChIKey of 3-[4-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one?
The InChIKey is KCEACIDPHWKZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-12-10-16(24)17(18(25)22-8-6-13(11-20)7-9-22)21-23(12)15-5-3-2-4-14(15)19/h2-5,10,13H,6-9,11,20H2,1H3.
What are the key properties of 3-[4-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one?
3-[4-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one has a molecular weight of 344.39 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one is sourced from PubChem (CID 119423489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).