methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-(benzhydrylideneamino)-1-methylindazole-7-carboxylate

C44H38FN5O5 — CID 122603918

About methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-(benzhydrylideneamino)-1-methylindazole-7-carboxylate

methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-(benzhydrylideneamino)-1-methylindazole-7-carboxylate (PubChem CID 122603918) has the molecular formula C44H38FN5O5 and a molecular weight of 735.82 g/mol. Its IUPAC name is methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-(benzhydrylideneamino)-1-methylindazole-7-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-(benzhydrylideneamino)-1-methylindazole-7-carboxylate
• PubChem CID: 122603918
• Molecular Formula: C44H38FN5O5
• Molecular Weight: 735.82 g/mol
• Exact Mass: 735.29
• IUPAC Name: methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-(benzhydrylideneamino)-1-methylindazole-7-carboxylate
• SMILES: COC(=O)c1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2COC(C)=O)cc2c(N=C(c3ccccc3)c3ccccc3)nn(C)c12
• InChI: InChI=1S/C44H38FN5O5/c1-26(51)55-25-35-32(18-13-19-37(35)50-42(52)38-30(24-46-50)20-31(23-36(38)45)44(2,3)4)29-21-33-40(34(22-29)43(53)54-6)49(5)48-41(33)47-39(27-14-9-7-10-15-27)28-16-11-8-12-17-28/h7-24H,25H2,1-6H3
• InChIKey: UOVBHLAFVJFVLA-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 117.67 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.82
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-(benzhydrylideneamino)-1-methylindazole-7-carboxylate?

The IUPAC name of methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-(benzhydrylideneamino)-1-methylindazole-7-carboxylate (CID 122603918) is methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-(benzhydrylideneamino)-1-methylindazole-7-carboxylate.

What is the SMILES notation for methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-(benzhydrylideneamino)-1-methylindazole-7-carboxylate?

The canonical SMILES for methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-(benzhydrylideneamino)-1-methylindazole-7-carboxylate is COC(=O)c1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2COC(C)=O)cc2c(N=C(c3ccccc3)c3ccccc3)nn(C)c12.

What is the InChIKey of methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-(benzhydrylideneamino)-1-methylindazole-7-carboxylate?

The InChIKey is UOVBHLAFVJFVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38FN5O5/c1-26(51)55-25-35-32(18-13-19-37(35)50-42(52)38-30(24-46-50)20-31(23-36(38)45)44(2,3)4)29-21-33-40(34(22-29)43(53)54-6)49(5)48-41(33)47-39(27-14-9-7-10-15-27)28-16-11-8-12-17-28/h7-24H,25H2,1-6H3.

What are the key properties of methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-(benzhydrylideneamino)-1-methylindazole-7-carboxylate?

methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-(benzhydrylideneamino)-1-methylindazole-7-carboxylate has a molecular weight of 735.82 g/mol, XLogP of 8.39, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-(benzhydrylideneamino)-1-methylindazole-7-carboxylate is sourced from PubChem (CID 122603918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).