1-[3-fluoro-4-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide

C24H19F2N3O2 — CID 155346125

IUPAC1-[3-fluoro-4-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide
SMILESCC(C)/[N+]([O-])=C\c1ccc(-c2nn(-c3ccc(F)cc3)c(=O)c3ccccc23)c(F)c1
InChIInChI=1S/C24H19F2N3O2/c1-15(2)28(31)14-16-7-12-21(22(26)13-16)23-19-5-3-4-6-20(19)24(30)29(27-23)18-10-8-17(25)9-11-18/h3-15H,1-2H3/b28-14+
InChIKeyJPOKNWPKEHPJHY-CCVNUDIWSA-N
MW419.43 g/mol
LogP4.67
Rot. Bonds4

About 1-[3-fluoro-4-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide

1-[3-fluoro-4-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide (PubChem CID 155346125) has the molecular formula C24H19F2N3O2 and a molecular weight of 419.43 g/mol. Its IUPAC name is 1-[3-fluoro-4-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide.

Molecular Properties

Compound Name1-[3-fluoro-4-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide
PubChem CID155346125
Molecular FormulaC24H19F2N3O2
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Name1-[3-fluoro-4-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide
SMILESCC(C)/[N+]([O-])=C\c1ccc(-c2nn(-c3ccc(F)cc3)c(=O)c3ccccc23)c(F)c1
InChIInChI=1S/C24H19F2N3O2/c1-15(2)28(31)14-16-7-12-21(22(26)13-16)23-19-5-3-4-6-20(19)24(30)29(27-23)18-10-8-17(25)9-11-18/h3-15H,1-2H3/b28-14+
InChIKeyJPOKNWPKEHPJHY-CCVNUDIWSA-N
XLogP4.67
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[3-(3-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide
CID 155346158
1-[3-[4-oxo-3-(4-phenylphenyl)phthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide
CID 155346249
2-(4-fluorophenyl)-4-[2-(propan-2-yliminomethyl)phenyl]phthalazin-1-one
CID 155346300
N-tert-butyl-1-[5-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]thiophen-2-yl]methanimine oxide
CID 164828835
2-(4-fluorophenyl)-4-pyridin-3-ylphthalazin-1-one
CID 22079223
methyl 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]benzoate
CID 155346228
3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]-N-hydroxybenzamide
CID 155346362
3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 155346138
2-(4-chlorophenyl)-4-phenylphthalazin-1-one
CID 110172596
3-(4-bromophenyl)-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one
CID 155801520
4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one
CID 71358092
4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2-(4-aminophenyl)phthalazin-1-one
CID 101204421

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide?
The IUPAC name of 1-[3-fluoro-4-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide (CID 155346125) is 1-[3-fluoro-4-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide.
What is the SMILES notation for 1-[3-fluoro-4-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide?
The canonical SMILES for 1-[3-fluoro-4-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide is CC(C)/[N+]([O-])=C\c1ccc(-c2nn(-c3ccc(F)cc3)c(=O)c3ccccc23)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide?
The InChIKey is JPOKNWPKEHPJHY-CCVNUDIWSA-N. The full InChI is InChI=1S/C24H19F2N3O2/c1-15(2)28(31)14-16-7-12-21(22(26)13-16)23-19-5-3-4-6-20(19)24(30)29(27-23)18-10-8-17(25)9-11-18/h3-15H,1-2H3/b28-14+.
What are the key properties of 1-[3-fluoro-4-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide?
1-[3-fluoro-4-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide has a molecular weight of 419.43 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide is sourced from PubChem (CID 155346125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).