[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]phenyl]methyl acetate

C35H33FN6O5 — CID 123743929

About [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]phenyl]methyl acetate

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]phenyl]methyl acetate (PubChem CID 123743929) has the molecular formula C35H33FN6O5 and a molecular weight of 636.68 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]phenyl]methyl acetate
• PubChem CID: 123743929
• Molecular Formula: C35H33FN6O5
• Molecular Weight: 636.68 g/mol
• Exact Mass: 636.25
• IUPAC Name: [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]phenyl]methyl acetate
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3COC(C)=O)cn(C)c2=O)c1
• InChI: InChI=1S/C35H33FN6O5/c1-7-30(44)38-23-10-8-11-24(16-23)39-32-34(46)41(6)18-28(40-32)25-12-9-13-29(26(25)19-47-20(2)43)42-33(45)31-21(17-37-42)14-22(15-27(31)36)35(3,4)5/h7-18H,1,19H2,2-6H3,(H,38,44)(H,39,40)
• InChIKey: HCCBDGUKFTYCEA-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 137.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.68
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]phenyl]methyl acetate?

The IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]phenyl]methyl acetate (CID 123743929) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]phenyl]methyl acetate.

What is the SMILES notation for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]phenyl]methyl acetate?

The canonical SMILES for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]phenyl]methyl acetate is C=CC(=O)Nc1cccc(Nc2nc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3COC(C)=O)cn(C)c2=O)c1.

What is the InChIKey of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]phenyl]methyl acetate?

The InChIKey is HCCBDGUKFTYCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN6O5/c1-7-30(44)38-23-10-8-11-24(16-23)39-32-34(46)41(6)18-28(40-32)25-12-9-13-29(26(25)19-47-20(2)43)42-33(45)31-21(17-37-42)14-22(15-27(31)36)35(3,4)5/h7-18H,1,19H2,2-6H3,(H,38,44)(H,39,40).

What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]phenyl]methyl acetate?

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]phenyl]methyl acetate has a molecular weight of 636.68 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]phenyl]methyl acetate is sourced from PubChem (CID 123743929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).