3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]-N-(oxan-2-yloxy)benzamide

C26H22FN3O4 — CID 155346285

IUPAC3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]-N-(oxan-2-yloxy)benzamide
SMILESO=C(NOC1CCCCO1)c1cccc(-c2nn(-c3ccc(F)cc3)c(=O)c3ccccc23)c1
InChIInChI=1S/C26H22FN3O4/c27-19-11-13-20(14-12-19)30-26(32)22-9-2-1-8-21(22)24(28-30)17-6-5-7-18(16-17)25(31)29-34-23-10-3-4-15-33-23/h1-2,5-9,11-14,16,23H,3-4,10,15H2,(H,29,31)
InChIKeyUXNSBHSZBYVTMK-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.38
Rot. Bonds5

About 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]-N-(oxan-2-yloxy)benzamide

3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]-N-(oxan-2-yloxy)benzamide (PubChem CID 155346285) has the molecular formula C26H22FN3O4 and a molecular weight of 459.48 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]-N-(oxan-2-yloxy)benzamide.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]-N-(oxan-2-yloxy)benzamide
PubChem CID155346285
Molecular FormulaC26H22FN3O4
Molecular Weight459.48 g/mol
Exact Mass459.16
IUPAC Name3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]-N-(oxan-2-yloxy)benzamide
SMILESO=C(NOC1CCCCO1)c1cccc(-c2nn(-c3ccc(F)cc3)c(=O)c3ccccc23)c1
InChIInChI=1S/C26H22FN3O4/c27-19-11-13-20(14-12-19)30-26(32)22-9-2-1-8-21(22)24(28-30)17-6-5-7-18(16-17)25(31)29-34-23-10-3-4-15-33-23/h1-2,5-9,11-14,16,23H,3-4,10,15H2,(H,29,31)
InChIKeyUXNSBHSZBYVTMK-UHFFFAOYSA-N
XLogP4.38
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]-N-(oxan-2-yloxy)benzamide?
The IUPAC name of 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]-N-(oxan-2-yloxy)benzamide (CID 155346285) is 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]-N-(oxan-2-yloxy)benzamide.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]-N-(oxan-2-yloxy)benzamide?
The canonical SMILES for 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]-N-(oxan-2-yloxy)benzamide is O=C(NOC1CCCCO1)c1cccc(-c2nn(-c3ccc(F)cc3)c(=O)c3ccccc23)c1.
What is the InChIKey of 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]-N-(oxan-2-yloxy)benzamide?
The InChIKey is UXNSBHSZBYVTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4/c27-19-11-13-20(14-12-19)30-26(32)22-9-2-1-8-21(22)24(28-30)17-6-5-7-18(16-17)25(31)29-34-23-10-3-4-15-33-23/h1-2,5-9,11-14,16,23H,3-4,10,15H2,(H,29,31).
What are the key properties of 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]-N-(oxan-2-yloxy)benzamide?
3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]-N-(oxan-2-yloxy)benzamide has a molecular weight of 459.48 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]-N-(oxan-2-yloxy)benzamide is sourced from PubChem (CID 155346285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).