[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate

C38H36FN7O5 — CID 86686839

About [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate (PubChem CID 86686839) has the molecular formula C38H36FN7O5 and a molecular weight of 689.75 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate
• PubChem CID: 86686839
• Molecular Formula: C38H36FN7O5
• Molecular Weight: 689.75 g/mol
• Exact Mass: 689.28
• IUPAC Name: [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate
• SMILES: CC(=O)OCc1c(-c2cn3ccnc3c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
• InChI: InChI=1S/C38H36FN7O5/c1-23(47)51-22-29-28(6-5-7-32(29)46-37(49)33-25(20-41-46)18-26(19-30(33)39)38(2,3)4)31-21-45-13-12-40-35(45)34(43-31)42-27-10-8-24(9-11-27)36(48)44-14-16-50-17-15-44/h5-13,18-21H,14-17,22H2,1-4H3,(H,42,43)
• InChIKey: HVECEWALDOPYAH-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 132.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.75
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate?

The IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate (CID 86686839) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate.

What is the SMILES notation for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate?

The canonical SMILES for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate is CC(=O)OCc1c(-c2cn3ccnc3c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.

What is the InChIKey of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate?

The InChIKey is HVECEWALDOPYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36FN7O5/c1-23(47)51-22-29-28(6-5-7-32(29)46-37(49)33-25(20-41-46)18-26(19-30(33)39)38(2,3)4)31-21-45-13-12-40-35(45)34(43-31)42-27-10-8-24(9-11-27)36(48)44-14-16-50-17-15-44/h5-13,18-21H,14-17,22H2,1-4H3,(H,42,43).

What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate?

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate has a molecular weight of 689.75 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate is sourced from PubChem (CID 86686839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).