N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carboxamide

C20H16FN3O4 — CID 42161908

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(=O)n(Cc2cccc(F)c2)n1
InChIInChI=1S/C20H16FN3O4/c21-15-3-1-2-14(8-15)11-24-19(25)7-5-16(23-24)20(26)22-10-13-4-6-17-18(9-13)28-12-27-17/h1-9H,10-12H2,(H,22,26)
InChIKeyNDTLUQBDOPBTIR-UHFFFAOYSA-N
MW381.36 g/mol
LogP2.09
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carboxamide (PubChem CID 42161908) has the molecular formula C20H16FN3O4 and a molecular weight of 381.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carboxamide
PubChem CID42161908
Molecular FormulaC20H16FN3O4
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(=O)n(Cc2cccc(F)c2)n1
InChIInChI=1S/C20H16FN3O4/c21-15-3-1-2-14(8-15)11-24-19(25)7-5-16(23-24)20(26)22-10-13-4-6-17-18(9-13)28-12-27-17/h1-9H,10-12H2,(H,22,26)
InChIKeyNDTLUQBDOPBTIR-UHFFFAOYSA-N
XLogP2.09
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carboxamide (CID 42161908) is N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(=O)n(Cc2cccc(F)c2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is NDTLUQBDOPBTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4/c21-15-3-1-2-14(8-15)11-24-19(25)7-5-16(23-24)20(26)22-10-13-4-6-17-18(9-13)28-12-27-17/h1-9H,10-12H2,(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 381.36 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 42161908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).