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

C40H35FN8O5 — CID 175559643

IUPAC4-[[4-fluoro-3-[4-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]oxypiperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(OC5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)ccc34)n2)cn1
InChIInChI=1S/C40H35FN8O5/c1-47-24-26(23-43-47)34-10-11-38(50)49(46-34)18-19-53-37-12-15-42-35-22-28(7-8-31(35)37)54-27-13-16-48(17-14-27)40(52)32-20-25(6-9-33(32)41)21-36-29-4-2-3-5-30(29)39(51)45-44-36/h2-12,15,20,22-24,27H,13-14,16-19,21H2,1H3,(H,45,51)
InChIKeyLDHDBWVVGLOOFK-UHFFFAOYSA-N
MW726.77 g/mol
LogP4.92
Rot. Bonds10

About 4-[[4-fluoro-3-[4-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]oxypiperidine-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]oxypiperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 175559643) has the molecular formula C40H35FN8O5 and a molecular weight of 726.77 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]oxypiperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[4-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]oxypiperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID175559643
Molecular FormulaC40H35FN8O5
Molecular Weight726.77 g/mol
Exact Mass726.27
IUPAC Name4-[[4-fluoro-3-[4-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]oxypiperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(OC5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)ccc34)n2)cn1
InChIInChI=1S/C40H35FN8O5/c1-47-24-26(23-43-47)34-10-11-38(50)49(46-34)18-19-53-37-12-15-42-35-22-28(7-8-31(35)37)54-27-13-16-48(17-14-27)40(52)32-20-25(6-9-33(32)41)21-36-29-4-2-3-5-30(29)39(51)45-44-36/h2-12,15,20,22-24,27H,13-14,16-19,21H2,1H3,(H,45,51)
InChIKeyLDHDBWVVGLOOFK-UHFFFAOYSA-N
XLogP4.92
TPSA150.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.77
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[[4-fluoro-3-[4-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]oxypiperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one with MolForge

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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]oxypiperidine-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]oxypiperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 175559643) is 4-[[4-fluoro-3-[4-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]oxypiperidine-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]oxypiperidine-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]oxypiperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(OC5CCN(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]oxypiperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is LDHDBWVVGLOOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35FN8O5/c1-47-24-26(23-43-47)34-10-11-38(50)49(46-34)18-19-53-37-12-15-42-35-22-28(7-8-31(35)37)54-27-13-16-48(17-14-27)40(52)32-20-25(6-9-33(32)41)21-36-29-4-2-3-5-30(29)39(51)45-44-36/h2-12,15,20,22-24,27H,13-14,16-19,21H2,1H3,(H,45,51).
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]oxypiperidine-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]oxypiperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 726.77 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 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]oxypiperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 175559643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).