1-[2-fluoro-4-(2-oxoazetidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one

C22H18FN5O2 — CID 123300870

IUPAC1-[2-fluoro-4-(2-oxoazetidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
SMILES[H]/N=C/C/C(=N\c1ccccc1)c1nn(-c2ccc(N3CCC3=O)cc2F)ccc1=O
InChIInChI=1S/C22H18FN5O2/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/h1-7,9,11,13-14,24H,8,10,12H2/b24-11+,25-18+
InChIKeyIADABQVVLCXENX-BLXIMNHYSA-N
MW403.42 g/mol
LogP3.27
Rot. Bonds6

About 1-[2-fluoro-4-(2-oxoazetidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one

1-[2-fluoro-4-(2-oxoazetidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one (PubChem CID 123300870) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is 1-[2-fluoro-4-(2-oxoazetidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one.

Molecular Properties

Compound Name1-[2-fluoro-4-(2-oxoazetidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
PubChem CID123300870
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name1-[2-fluoro-4-(2-oxoazetidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
SMILES[H]/N=C/C/C(=N\c1ccccc1)c1nn(-c2ccc(N3CCC3=O)cc2F)ccc1=O
InChIInChI=1S/C22H18FN5O2/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/h1-7,9,11,13-14,24H,8,10,12H2/b24-11+,25-18+
InChIKeyIADABQVVLCXENX-BLXIMNHYSA-N
XLogP3.27
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.27
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 1-[2-fluoro-4-(2-oxoazetidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
The IUPAC name of 1-[2-fluoro-4-(2-oxoazetidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one (CID 123300870) is 1-[2-fluoro-4-(2-oxoazetidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one.
What is the SMILES notation for 1-[2-fluoro-4-(2-oxoazetidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
The canonical SMILES for 1-[2-fluoro-4-(2-oxoazetidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one is [H]/N=C/C/C(=N\c1ccccc1)c1nn(-c2ccc(N3CCC3=O)cc2F)ccc1=O.
What is the InChIKey of 1-[2-fluoro-4-(2-oxoazetidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
The InChIKey is IADABQVVLCXENX-BLXIMNHYSA-N. The full InChI is InChI=1S/C22H18FN5O2/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/h1-7,9,11,13-14,24H,8,10,12H2/b24-11+,25-18+.
What are the key properties of 1-[2-fluoro-4-(2-oxoazetidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
1-[2-fluoro-4-(2-oxoazetidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one has a molecular weight of 403.42 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(2-oxoazetidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one is sourced from PubChem (CID 123300870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).