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

C39H37FN8O5 — CID 175559637

IUPAC4-[[4-fluoro-3-[4-[4-[2-(3-morpholin-4-yl-6-oxopyridazin-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(N5CCOCC5)ccc4=O)ccnc3c2)CC1
InChIInChI=1S/C39H37FN8O5/c40-32-8-5-26(24-34-28-3-1-2-4-29(28)38(50)43-42-34)23-31(32)39(51)47-15-13-45(14-16-47)27-6-7-30-33(25-27)41-12-11-35(30)53-22-19-48-37(49)10-9-36(44-48)46-17-20-52-21-18-46/h1-12,23,25H,13-22,24H2,(H,43,50)
InChIKeyUWHPKMURHNFAOY-UHFFFAOYSA-N
MW716.77 g/mol
LogP3.64
Rot. Bonds9

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

4-[[4-fluoro-3-[4-[4-[2-(3-morpholin-4-yl-6-oxopyridazin-1-yl)ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 175559637) has the molecular formula C39H37FN8O5 and a molecular weight of 716.77 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-[4-[2-(3-morpholin-4-yl-6-oxopyridazin-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-(3-morpholin-4-yl-6-oxopyridazin-1-yl)ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID175559637
Molecular FormulaC39H37FN8O5
Molecular Weight716.77 g/mol
Exact Mass716.29
IUPAC Name4-[[4-fluoro-3-[4-[4-[2-(3-morpholin-4-yl-6-oxopyridazin-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(N5CCOCC5)ccc4=O)ccnc3c2)CC1
InChIInChI=1S/C39H37FN8O5/c40-32-8-5-26(24-34-28-3-1-2-4-29(28)38(50)43-42-34)23-31(32)39(51)47-15-13-45(14-16-47)27-6-7-30-33(25-27)41-12-11-35(30)53-22-19-48-37(49)10-9-36(44-48)46-17-20-52-21-18-46/h1-12,23,25H,13-22,24H2,(H,43,50)
InChIKeyUWHPKMURHNFAOY-UHFFFAOYSA-N
XLogP3.64
TPSA138.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.77
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[[4-fluoro-3-[4-[4-[2-(3-morpholin-4-yl-6-oxopyridazin-1-yl)ethoxy]quinolin-7-yl]piperazine-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-morpholin-4-yl-6-oxopyridazin-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-(3-morpholin-4-yl-6-oxopyridazin-1-yl)ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 175559637) is 4-[[4-fluoro-3-[4-[4-[2-(3-morpholin-4-yl-6-oxopyridazin-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-(3-morpholin-4-yl-6-oxopyridazin-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-(3-morpholin-4-yl-6-oxopyridazin-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(N5CCOCC5)ccc4=O)ccnc3c2)CC1.
What is the InChIKey of 4-[[4-fluoro-3-[4-[4-[2-(3-morpholin-4-yl-6-oxopyridazin-1-yl)ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is UWHPKMURHNFAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37FN8O5/c40-32-8-5-26(24-34-28-3-1-2-4-29(28)38(50)43-42-34)23-31(32)39(51)47-15-13-45(14-16-47)27-6-7-30-33(25-27)41-12-11-35(30)53-22-19-48-37(49)10-9-36(44-48)46-17-20-52-21-18-46/h1-12,23,25H,13-22,24H2,(H,43,50).
What are the key properties of 4-[[4-fluoro-3-[4-[4-[2-(3-morpholin-4-yl-6-oxopyridazin-1-yl)ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[4-[4-[2-(3-morpholin-4-yl-6-oxopyridazin-1-yl)ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 716.77 g/mol, XLogP of 3.64, 9 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-morpholin-4-yl-6-oxopyridazin-1-yl)ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 175559637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).