[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate

C29H29FN8O4 — CID 86684067

About [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate (PubChem CID 86684067) has the molecular formula C29H29FN8O4 and a molecular weight of 572.60 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate.

Molecular Properties

• Compound Name: [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
• PubChem CID: 86684067
• Molecular Formula: C29H29FN8O4
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.23
• IUPAC Name: [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
• SMILES: CC(=O)OCc1c(-c2cc(Nc3cnnn3C)c(=O)n(C)c2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
• InChI: InChI=1S/C29H29FN8O4/c1-16(39)42-15-21-20(18-10-23(27(40)36(5)14-18)34-24-13-32-35-37(24)6)7-8-31-26(21)38-28(41)25-17(12-33-38)9-19(11-22(25)30)29(2,3)4/h7-14,34H,15H2,1-6H3
• InChIKey: YNDCTIBCMKYMQB-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 138.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?

The IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate (CID 86684067) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate.

What is the SMILES notation for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?

The canonical SMILES for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3cnnn3C)c(=O)n(C)c2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.

What is the InChIKey of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?

The InChIKey is YNDCTIBCMKYMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN8O4/c1-16(39)42-15-21-20(18-10-23(27(40)36(5)14-18)34-24-13-32-35-37(24)6)7-8-31-26(21)38-28(41)25-17(12-33-38)9-19(11-22(25)30)29(2,3)4/h7-14,34H,15H2,1-6H3.

What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate has a molecular weight of 572.60 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate is sourced from PubChem (CID 86684067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).