3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-morpholin-4-ylphenyl)pyridazin-4-one

C23H22FN5O2 — CID 148656877

IUPAC3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-morpholin-4-ylphenyl)pyridazin-4-one
SMILESNC=C/C(=N\c1ccccc1)c1nn(-c2ccc(N3CCOCC3)cc2F)ccc1=O
InChIInChI=1S/C23H22FN5O2/c24-19-16-18(28-12-14-31-15-13-28)6-7-21(19)29-11-9-22(30)23(27-29)20(8-10-25)26-17-4-2-1-3-5-17/h1-11,16H,12-15,25H2/b10-8?,26-20+
InChIKeyQGYDRZWCXVMKJB-IWARSFEHSA-N
MW419.46 g/mol
LogP2.80
Rot. Bonds5

About 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-morpholin-4-ylphenyl)pyridazin-4-one

3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-morpholin-4-ylphenyl)pyridazin-4-one (PubChem CID 148656877) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-morpholin-4-ylphenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-morpholin-4-ylphenyl)pyridazin-4-one
PubChem CID148656877
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-morpholin-4-ylphenyl)pyridazin-4-one
SMILESNC=C/C(=N\c1ccccc1)c1nn(-c2ccc(N3CCOCC3)cc2F)ccc1=O
InChIInChI=1S/C23H22FN5O2/c24-19-16-18(28-12-14-31-15-13-28)6-7-21(19)29-11-9-22(30)23(27-29)20(8-10-25)26-17-4-2-1-3-5-17/h1-11,16H,12-15,25H2/b10-8?,26-20+
InChIKeyQGYDRZWCXVMKJB-IWARSFEHSA-N
XLogP2.80
TPSA85.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-morpholin-4-ylphenyl)pyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-morpholin-4-ylphenyl)pyridazin-4-one (CID 148656877) is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-morpholin-4-ylphenyl)pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-morpholin-4-ylphenyl)pyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-morpholin-4-ylphenyl)pyridazin-4-one is NC=C/C(=N\c1ccccc1)c1nn(-c2ccc(N3CCOCC3)cc2F)ccc1=O.
What is the InChIKey of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-morpholin-4-ylphenyl)pyridazin-4-one?
The InChIKey is QGYDRZWCXVMKJB-IWARSFEHSA-N. The full InChI is InChI=1S/C23H22FN5O2/c24-19-16-18(28-12-14-31-15-13-28)6-7-21(19)29-11-9-22(30)23(27-29)20(8-10-25)26-17-4-2-1-3-5-17/h1-11,16H,12-15,25H2/b10-8?,26-20+.
What are the key properties of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-morpholin-4-ylphenyl)pyridazin-4-one?
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-morpholin-4-ylphenyl)pyridazin-4-one has a molecular weight of 419.46 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-(2-fluoro-4-morpholin-4-ylphenyl)pyridazin-4-one is sourced from PubChem (CID 148656877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).