6-[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C20H22FN3O4 — CID 119136536

IUPAC6-[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCN(C(=O)C1=NN(Cc3ccc(F)cc3)C(=O)CC1)CC2
InChIInChI=1S/C20H22FN3O4/c21-14-3-1-13(2-4-14)12-24-17(25)6-5-16(22-24)18(26)23-9-7-20(8-10-23)11-15(20)19(27)28/h1-4,15H,5-12H2,(H,27,28)
InChIKeyLANZAKZMXIKMJQ-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.02
Rot. Bonds4

About 6-[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119136536) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is 6-[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119136536
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name6-[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCN(C(=O)C1=NN(Cc3ccc(F)cc3)C(=O)CC1)CC2
InChIInChI=1S/C20H22FN3O4/c21-14-3-1-13(2-4-14)12-24-17(25)6-5-16(22-24)18(26)23-9-7-20(8-10-23)11-15(20)19(27)28/h1-4,15H,5-12H2,(H,27,28)
InChIKeyLANZAKZMXIKMJQ-UHFFFAOYSA-N
XLogP2.02
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119136536) is 6-[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid is O=C(O)C1CC12CCN(C(=O)C1=NN(Cc3ccc(F)cc3)C(=O)CC1)CC2.
What is the InChIKey of 6-[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is LANZAKZMXIKMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4/c21-14-3-1-13(2-4-14)12-24-17(25)6-5-16(22-24)18(26)23-9-7-20(8-10-23)11-15(20)19(27)28/h1-4,15H,5-12H2,(H,27,28).
What are the key properties of 6-[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 387.41 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119136536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).