4-[[4-fluoro-3-[4-[[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]amino]piperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C40H36FN9O4 — CID 175559653

About 4-[[4-fluoro-3-[4-[[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]amino]piperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[4-[[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]amino]piperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 175559653) has the molecular formula C40H36FN9O4 and a molecular weight of 725.79 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-[[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]amino]piperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[4-fluoro-3-[4-[[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]amino]piperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 175559653
• Molecular Formula: C40H36FN9O4
• Molecular Weight: 725.79 g/mol
• Exact Mass: 725.29
• IUPAC Name: 4-[[4-fluoro-3-[4-[[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]amino]piperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
• SMILES: Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(NC5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)ccc34)n2)cn1
• InChI: InChI=1S/C40H36FN9O4/c1-48-24-26(23-43-48)34-10-11-38(51)50(47-34)18-19-54-37-12-15-42-35-22-28(7-8-31(35)37)44-27-13-16-49(17-14-27)40(53)32-20-25(6-9-33(32)41)21-36-29-4-2-3-5-30(29)39(52)46-45-36/h2-12,15,20,22-24,27,44H,13-14,16-19,21H2,1H3,(H,46,52)
• InChIKey: ZIZAGKWTJFKACS-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 152.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.79
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[4-[[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]amino]piperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[[4-fluoro-3-[4-[[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]amino]piperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 175559653) is 4-[[4-fluoro-3-[4-[[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]amino]piperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[[4-fluoro-3-[4-[[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]amino]piperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[[4-fluoro-3-[4-[[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]amino]piperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(NC5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)ccc34)n2)cn1.

What is the InChIKey of 4-[[4-fluoro-3-[4-[[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]amino]piperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

The InChIKey is ZIZAGKWTJFKACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36FN9O4/c1-48-24-26(23-43-48)34-10-11-38(51)50(47-34)18-19-54-37-12-15-42-35-22-28(7-8-31(35)37)44-27-13-16-49(17-14-27)40(53)32-20-25(6-9-33(32)41)21-36-29-4-2-3-5-30(29)39(52)46-45-36/h2-12,15,20,22-24,27,44H,13-14,16-19,21H2,1H3,(H,46,52).

What are the key properties of 4-[[4-fluoro-3-[4-[[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]amino]piperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

4-[[4-fluoro-3-[4-[[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]amino]piperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 725.79 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-fluoro-3-[4-[[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]amino]piperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 175559653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).