N-tert-butyl-1-[5-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]thiophen-2-yl]methanimine oxide

C23H20FN3O2S — CID 164828835

IUPACN-tert-butyl-1-[5-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]thiophen-2-yl]methanimine oxide
SMILESCC(C)(C)[N+]([O-])=Cc1ccc(-c2nn(-c3ccc(F)cc3)c(=O)c3ccccc23)s1
InChIInChI=1S/C23H20FN3O2S/c1-23(2,3)26(29)14-17-12-13-20(30-17)21-18-6-4-5-7-19(18)22(28)27(25-21)16-10-8-15(24)9-11-16/h4-14H,1-3H3
InChIKeyVIWRLGDCISFHHN-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.98
Rot. Bonds3

About N-tert-butyl-1-[5-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]thiophen-2-yl]methanimine oxide

N-tert-butyl-1-[5-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]thiophen-2-yl]methanimine oxide (PubChem CID 164828835) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is N-tert-butyl-1-[5-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]thiophen-2-yl]methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-[5-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]thiophen-2-yl]methanimine oxide
PubChem CID164828835
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC NameN-tert-butyl-1-[5-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]thiophen-2-yl]methanimine oxide
SMILESCC(C)(C)[N+]([O-])=Cc1ccc(-c2nn(-c3ccc(F)cc3)c(=O)c3ccccc23)s1
InChIInChI=1S/C23H20FN3O2S/c1-23(2,3)26(29)14-17-12-13-20(30-17)21-18-6-4-5-7-19(18)22(28)27(25-21)16-10-8-15(24)9-11-16/h4-14H,1-3H3
InChIKeyVIWRLGDCISFHHN-UHFFFAOYSA-N
XLogP4.98
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[5-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]thiophen-2-yl]methanimine oxide?
The IUPAC name of N-tert-butyl-1-[5-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]thiophen-2-yl]methanimine oxide (CID 164828835) is N-tert-butyl-1-[5-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]thiophen-2-yl]methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-[5-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]thiophen-2-yl]methanimine oxide?
The canonical SMILES for N-tert-butyl-1-[5-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]thiophen-2-yl]methanimine oxide is CC(C)(C)[N+]([O-])=Cc1ccc(-c2nn(-c3ccc(F)cc3)c(=O)c3ccccc23)s1.
What is the InChIKey of N-tert-butyl-1-[5-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]thiophen-2-yl]methanimine oxide?
The InChIKey is VIWRLGDCISFHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c1-23(2,3)26(29)14-17-12-13-20(30-17)21-18-6-4-5-7-19(18)22(28)27(25-21)16-10-8-15(24)9-11-16/h4-14H,1-3H3.
What are the key properties of N-tert-butyl-1-[5-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]thiophen-2-yl]methanimine oxide?
N-tert-butyl-1-[5-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]thiophen-2-yl]methanimine oxide has a molecular weight of 421.50 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[5-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]thiophen-2-yl]methanimine oxide is sourced from PubChem (CID 164828835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).