3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(2-oxoazetidin-1-yl)cyclohexa-1,3-dien-1-yl]pyridazin-4-one

C22H20FN5O2 — CID 173270668

IUPAC3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(2-oxoazetidin-1-yl)cyclohexa-1,3-dien-1-yl]pyridazin-4-one
SMILESNC=C/C(=N\c1ccccc1)c1nn(C2=C(F)C=C(N3CCC3=O)CC2)ccc1=O
InChIInChI=1S/C22H20FN5O2/c23-17-14-16(27-12-10-21(27)30)6-7-19(17)28-13-9-20(29)22(26-28)18(8-11-24)25-15-4-2-1-3-5-15/h1-5,8-9,11,13-14H,6-7,10,12,24H2/b11-8?,25-18+
InChIKeyQTFFFGWQNKPYJR-WBCDVFPMSA-N
MW405.43 g/mol
LogP2.88
Rot. Bonds5

About 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(2-oxoazetidin-1-yl)cyclohexa-1,3-dien-1-yl]pyridazin-4-one

3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(2-oxoazetidin-1-yl)cyclohexa-1,3-dien-1-yl]pyridazin-4-one (PubChem CID 173270668) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(2-oxoazetidin-1-yl)cyclohexa-1,3-dien-1-yl]pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(2-oxoazetidin-1-yl)cyclohexa-1,3-dien-1-yl]pyridazin-4-one
PubChem CID173270668
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(2-oxoazetidin-1-yl)cyclohexa-1,3-dien-1-yl]pyridazin-4-one
SMILESNC=C/C(=N\c1ccccc1)c1nn(C2=C(F)C=C(N3CCC3=O)CC2)ccc1=O
InChIInChI=1S/C22H20FN5O2/c23-17-14-16(27-12-10-21(27)30)6-7-19(17)28-13-9-20(29)22(26-28)18(8-11-24)25-15-4-2-1-3-5-15/h1-5,8-9,11,13-14H,6-7,10,12,24H2/b11-8?,25-18+
InChIKeyQTFFFGWQNKPYJR-WBCDVFPMSA-N
XLogP2.88
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-oxoazetidin-1-yl)cyclohexa-1,3-dien-1-yl]pyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(2-oxoazetidin-1-yl)cyclohexa-1,3-dien-1-yl]pyridazin-4-one (CID 173270668) is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(2-oxoazetidin-1-yl)cyclohexa-1,3-dien-1-yl]pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(2-oxoazetidin-1-yl)cyclohexa-1,3-dien-1-yl]pyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(2-oxoazetidin-1-yl)cyclohexa-1,3-dien-1-yl]pyridazin-4-one is NC=C/C(=N\c1ccccc1)c1nn(C2=C(F)C=C(N3CCC3=O)CC2)ccc1=O.
What is the InChIKey of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(2-oxoazetidin-1-yl)cyclohexa-1,3-dien-1-yl]pyridazin-4-one?
The InChIKey is QTFFFGWQNKPYJR-WBCDVFPMSA-N. The full InChI is InChI=1S/C22H20FN5O2/c23-17-14-16(27-12-10-21(27)30)6-7-19(17)28-13-9-20(29)22(26-28)18(8-11-24)25-15-4-2-1-3-5-15/h1-5,8-9,11,13-14H,6-7,10,12,24H2/b11-8?,25-18+.
What are the key properties of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(2-oxoazetidin-1-yl)cyclohexa-1,3-dien-1-yl]pyridazin-4-one?
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(2-oxoazetidin-1-yl)cyclohexa-1,3-dien-1-yl]pyridazin-4-one has a molecular weight of 405.43 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-fluoro-4-(2-oxoazetidin-1-yl)cyclohexa-1,3-dien-1-yl]pyridazin-4-one is sourced from PubChem (CID 173270668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).