4-[[4-fluoro-3-[4-[4-[2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C40H33FN8O4 — CID 171364489

IUPAC4-[[4-fluoro-3-[4-[4-[2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3c(OCCn4nc(-c5cccnc5)ccc4=O)ccnc3c2)CC1
InChIInChI=1S/C40H33FN8O4/c41-33-10-7-26(23-36-29-5-1-2-6-30(29)39(51)45-44-36)22-32(33)40(52)48-18-16-47(17-19-48)28-8-9-31-35(24-28)43-15-13-37(31)53-21-20-49-38(50)12-11-34(46-49)27-4-3-14-42-25-27/h1-15,22,24-25H,16-21,23H2,(H,45,51)
InChIKeyQJKRRPUDVWORKT-UHFFFAOYSA-N
MW708.75 g/mol
LogP4.86
Rot. Bonds9

About 4-[[4-fluoro-3-[4-[4-[2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[4-[4-[2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 171364489) has the molecular formula C40H33FN8O4 and a molecular weight of 708.75 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-[4-[2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[4-[4-[2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID171364489
Molecular FormulaC40H33FN8O4
Molecular Weight708.75 g/mol
Exact Mass708.26
IUPAC Name4-[[4-fluoro-3-[4-[4-[2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3c(OCCn4nc(-c5cccnc5)ccc4=O)ccnc3c2)CC1
InChIInChI=1S/C40H33FN8O4/c41-33-10-7-26(23-36-29-5-1-2-6-30(29)39(51)45-44-36)22-32(33)40(52)48-18-16-47(17-19-48)28-8-9-31-35(24-28)43-15-13-37(31)53-21-20-49-38(50)12-11-34(46-49)27-4-3-14-42-25-27/h1-15,22,24-25H,16-21,23H2,(H,45,51)
InChIKeyQJKRRPUDVWORKT-UHFFFAOYSA-N
XLogP4.86
TPSA139.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.75
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[[4-fluoro-3-[4-[4-[2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[4-[4-[2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[4-[4-[2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 171364489) is 4-[[4-fluoro-3-[4-[4-[2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[4-[4-[2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[4-[4-[2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3c(OCCn4nc(-c5cccnc5)ccc4=O)ccnc3c2)CC1.
What is the InChIKey of 4-[[4-fluoro-3-[4-[4-[2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is QJKRRPUDVWORKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33FN8O4/c41-33-10-7-26(23-36-29-5-1-2-6-30(29)39(51)45-44-36)22-32(33)40(52)48-18-16-47(17-19-48)28-8-9-31-35(24-28)43-15-13-37(31)53-21-20-49-38(50)12-11-34(46-49)27-4-3-14-42-25-27/h1-15,22,24-25H,16-21,23H2,(H,45,51).
What are the key properties of 4-[[4-fluoro-3-[4-[4-[2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[4-[4-[2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 708.75 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[4-[4-[2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 171364489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).