6-cyclobutyloxy-4-[[4-fluoro-3-[4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;ethane

C40H46FN5O4 — CID 169220024

About 6-cyclobutyloxy-4-[[4-fluoro-3-[4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;ethane

6-cyclobutyloxy-4-[[4-fluoro-3-[4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;ethane (PubChem CID 169220024) has the molecular formula C40H46FN5O4 and a molecular weight of 679.84 g/mol. Its IUPAC name is 6-cyclobutyloxy-4-[[4-fluoro-3-[4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;ethane.

Molecular Properties

• Compound Name: 6-cyclobutyloxy-4-[[4-fluoro-3-[4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;ethane
• PubChem CID: 169220024
• Molecular Formula: C40H46FN5O4
• Molecular Weight: 679.84 g/mol
• Exact Mass: 679.35
• IUPAC Name: 6-cyclobutyloxy-4-[[4-fluoro-3-[4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;ethane
• SMILES: CC.CC.O=C(c1cc(Cc2n[nH]c(=O)c3ccc(OC4CCC4)cc23)ccc1F)N1CCN(c2ccc(OCc3ccccc3)cn2)CC1
• InChI: InChI=1S/C36H34FN5O4.2C2H6/c37-32-13-9-25(20-33-30-21-27(46-26-7-4-8-26)10-12-29(30)35(43)40-39-33)19-31(32)36(44)42-17-15-41(16-18-42)34-14-11-28(22-38-34)45-23-24-5-2-1-3-6-24;2*1-2/h1-3,5-6,9-14,19,21-22,26H,4,7-8,15-18,20,23H2,(H,40,43);2*1-2H3
• InChIKey: WPUXVQLMBORIFD-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.84
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-cyclobutyloxy-4-[[4-fluoro-3-[4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;ethane?

The IUPAC name of 6-cyclobutyloxy-4-[[4-fluoro-3-[4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;ethane (CID 169220024) is 6-cyclobutyloxy-4-[[4-fluoro-3-[4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;ethane.

What is the SMILES notation for 6-cyclobutyloxy-4-[[4-fluoro-3-[4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;ethane?

The canonical SMILES for 6-cyclobutyloxy-4-[[4-fluoro-3-[4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;ethane is CC.CC.O=C(c1cc(Cc2n[nH]c(=O)c3ccc(OC4CCC4)cc23)ccc1F)N1CCN(c2ccc(OCc3ccccc3)cn2)CC1.

What is the InChIKey of 6-cyclobutyloxy-4-[[4-fluoro-3-[4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;ethane?

The InChIKey is WPUXVQLMBORIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN5O4.2C2H6/c37-32-13-9-25(20-33-30-21-27(46-26-7-4-8-26)10-12-29(30)35(43)40-39-33)19-31(32)36(44)42-17-15-41(16-18-42)34-14-11-28(22-38-34)45-23-24-5-2-1-3-6-24;2*1-2/h1-3,5-6,9-14,19,21-22,26H,4,7-8,15-18,20,23H2,(H,40,43);2*1-2H3.

What are the key properties of 6-cyclobutyloxy-4-[[4-fluoro-3-[4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;ethane?

6-cyclobutyloxy-4-[[4-fluoro-3-[4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;ethane has a molecular weight of 679.84 g/mol, XLogP of 7.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclobutyloxy-4-[[4-fluoro-3-[4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;ethane is sourced from PubChem (CID 169220024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).