4-[14-fluoro-6-propan-2-yl-2-(pyridine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl]-2H-phthalazin-1-one

C30H31FN6O3 — CID 110064766

About 4-[14-fluoro-6-propan-2-yl-2-(pyridine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl]-2H-phthalazin-1-one

4-[14-fluoro-6-propan-2-yl-2-(pyridine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl]-2H-phthalazin-1-one (PubChem CID 110064766) has the molecular formula C30H31FN6O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is 4-[14-fluoro-6-propan-2-yl-2-(pyridine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[14-fluoro-6-propan-2-yl-2-(pyridine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl]-2H-phthalazin-1-one
• PubChem CID: 110064766
• Molecular Formula: C30H31FN6O3
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.24
• IUPAC Name: 4-[14-fluoro-6-propan-2-yl-2-(pyridine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl]-2H-phthalazin-1-one
• SMILES: CC(C)N1CCCN(C(=O)c2ccccn2)c2cc(F)ccc2CN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1
• InChI: InChI=1S/C30H31FN6O3/c1-20(2)35-14-7-15-37(29(39)25-10-5-6-13-32-25)26-18-22(31)12-11-21(26)19-36(17-16-35)30(40)27-23-8-3-4-9-24(23)28(38)34-33-27/h3-6,8-13,18,20H,7,14-17,19H2,1-2H3,(H,34,38)
• InChIKey: ATHUINBPDRCHLI-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 102.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[14-fluoro-6-propan-2-yl-2-(pyridine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[14-fluoro-6-propan-2-yl-2-(pyridine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl]-2H-phthalazin-1-one (CID 110064766) is 4-[14-fluoro-6-propan-2-yl-2-(pyridine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[14-fluoro-6-propan-2-yl-2-(pyridine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[14-fluoro-6-propan-2-yl-2-(pyridine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl]-2H-phthalazin-1-one is CC(C)N1CCCN(C(=O)c2ccccn2)c2cc(F)ccc2CN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1.

What is the InChIKey of 4-[14-fluoro-6-propan-2-yl-2-(pyridine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl]-2H-phthalazin-1-one?

The InChIKey is ATHUINBPDRCHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O3/c1-20(2)35-14-7-15-37(29(39)25-10-5-6-13-32-25)26-18-22(31)12-11-21(26)19-36(17-16-35)30(40)27-23-8-3-4-9-24(23)28(38)34-33-27/h3-6,8-13,18,20H,7,14-17,19H2,1-2H3,(H,34,38).

What are the key properties of 4-[14-fluoro-6-propan-2-yl-2-(pyridine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl]-2H-phthalazin-1-one?

4-[14-fluoro-6-propan-2-yl-2-(pyridine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl]-2H-phthalazin-1-one has a molecular weight of 542.62 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[14-fluoro-6-propan-2-yl-2-(pyridine-2-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl]-2H-phthalazin-1-one is sourced from PubChem (CID 110064766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).