N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetamide

C20H16FN3O4 — CID 649977

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetamide
SMILESO=C(Cn1nc(-c2ccccc2F)ccc1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16FN3O4/c21-15-4-2-1-3-14(15)16-6-8-20(26)24(23-16)11-19(25)22-10-13-5-7-17-18(9-13)28-12-27-17/h1-9H,10-12H2,(H,22,25)
InChIKeyPWPDQOXIJFNIQC-UHFFFAOYSA-N
MW381.36 g/mol
LogP2.09
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetamide (PubChem CID 649977) has the molecular formula C20H16FN3O4 and a molecular weight of 381.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetamide
PubChem CID649977
Molecular FormulaC20H16FN3O4
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetamide
SMILESO=C(Cn1nc(-c2ccccc2F)ccc1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16FN3O4/c21-15-4-2-1-3-14(15)16-6-8-20(26)24(23-16)11-19(25)22-10-13-5-7-17-18(9-13)28-12-27-17/h1-9H,10-12H2,(H,22,25)
InChIKeyPWPDQOXIJFNIQC-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)-2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetamide (CID 649977) is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetamide is O=C(Cn1nc(-c2ccccc2F)ccc1=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetamide?
The InChIKey is PWPDQOXIJFNIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4/c21-15-4-2-1-3-14(15)16-6-8-20(26)24(23-16)11-19(25)22-10-13-5-7-17-18(9-13)28-12-27-17/h1-9H,10-12H2,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetamide 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)-2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 649977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).