6-[3-(2-fluorobenzoyl)-2-oxo-1,3-diazinan-1-yl]pyridazine-3-carboxylic acid

C16H13FN4O4 — CID 91452760

IUPAC6-[3-(2-fluorobenzoyl)-2-oxo-1,3-diazinan-1-yl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCCN(C(=O)c3ccccc3F)C2=O)nn1
InChIInChI=1S/C16H13FN4O4/c17-11-5-2-1-4-10(11)14(22)21-9-3-8-20(16(21)25)13-7-6-12(15(23)24)18-19-13/h1-2,4-7H,3,8-9H2,(H,23,24)
InChIKeyMPZAVWZAAIYAAW-UHFFFAOYSA-N
MW344.30 g/mol
LogP1.79
Rot. Bonds3

About 6-[3-(2-fluorobenzoyl)-2-oxo-1,3-diazinan-1-yl]pyridazine-3-carboxylic acid

6-[3-(2-fluorobenzoyl)-2-oxo-1,3-diazinan-1-yl]pyridazine-3-carboxylic acid (PubChem CID 91452760) has the molecular formula C16H13FN4O4 and a molecular weight of 344.30 g/mol. Its IUPAC name is 6-[3-(2-fluorobenzoyl)-2-oxo-1,3-diazinan-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-(2-fluorobenzoyl)-2-oxo-1,3-diazinan-1-yl]pyridazine-3-carboxylic acid
PubChem CID91452760
Molecular FormulaC16H13FN4O4
Molecular Weight344.30 g/mol
Exact Mass344.09
IUPAC Name6-[3-(2-fluorobenzoyl)-2-oxo-1,3-diazinan-1-yl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCCN(C(=O)c3ccccc3F)C2=O)nn1
InChIInChI=1S/C16H13FN4O4/c17-11-5-2-1-4-10(11)14(22)21-9-3-8-20(16(21)25)13-7-6-12(15(23)24)18-19-13/h1-2,4-7H,3,8-9H2,(H,23,24)
InChIKeyMPZAVWZAAIYAAW-UHFFFAOYSA-N
XLogP1.79
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-fluorobenzoyl)-2-oxo-1,3-diazinan-1-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[3-(2-fluorobenzoyl)-2-oxo-1,3-diazinan-1-yl]pyridazine-3-carboxylic acid (CID 91452760) is 6-[3-(2-fluorobenzoyl)-2-oxo-1,3-diazinan-1-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[3-(2-fluorobenzoyl)-2-oxo-1,3-diazinan-1-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[3-(2-fluorobenzoyl)-2-oxo-1,3-diazinan-1-yl]pyridazine-3-carboxylic acid is O=C(O)c1ccc(N2CCCN(C(=O)c3ccccc3F)C2=O)nn1.
What is the InChIKey of 6-[3-(2-fluorobenzoyl)-2-oxo-1,3-diazinan-1-yl]pyridazine-3-carboxylic acid?
The InChIKey is MPZAVWZAAIYAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O4/c17-11-5-2-1-4-10(11)14(22)21-9-3-8-20(16(21)25)13-7-6-12(15(23)24)18-19-13/h1-2,4-7H,3,8-9H2,(H,23,24).
What are the key properties of 6-[3-(2-fluorobenzoyl)-2-oxo-1,3-diazinan-1-yl]pyridazine-3-carboxylic acid?
6-[3-(2-fluorobenzoyl)-2-oxo-1,3-diazinan-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 344.30 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-fluorobenzoyl)-2-oxo-1,3-diazinan-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 91452760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).