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

C39H34FN9O4 — CID 175559658

IUPAC4-[[4-fluoro-3-[4-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)ccc34)n2)cn1
InChIInChI=1S/C39H34FN9O4/c1-46-24-26(23-42-46)33-10-11-37(50)49(45-33)18-19-53-36-12-13-41-34-22-27(7-8-30(34)36)47-14-16-48(17-15-47)39(52)31-20-25(6-9-32(31)40)21-35-28-4-2-3-5-29(28)38(51)44-43-35/h2-13,20,22-24H,14-19,21H2,1H3,(H,44,51)
InChIKeyIKWXNXBFSIAXJW-UHFFFAOYSA-N
MW711.76 g/mol
LogP4.20
Rot. Bonds9

About 4-[[4-fluoro-3-[4-[4-[2-[3-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 175559658) has the molecular formula C39H34FN9O4 and a molecular weight of 711.76 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]piperazine-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]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID175559658
Molecular FormulaC39H34FN9O4
Molecular Weight711.76 g/mol
Exact Mass711.27
IUPAC Name4-[[4-fluoro-3-[4-[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)ccc34)n2)cn1
InChIInChI=1S/C39H34FN9O4/c1-46-24-26(23-42-46)33-10-11-37(50)49(45-33)18-19-53-36-12-13-41-34-22-27(7-8-30(34)36)47-14-16-48(17-15-47)39(52)31-20-25(6-9-32(31)40)21-35-28-4-2-3-5-29(28)38(51)44-43-35/h2-13,20,22-24H,14-19,21H2,1H3,(H,44,51)
InChIKeyIKWXNXBFSIAXJW-UHFFFAOYSA-N
XLogP4.20
TPSA144.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.76
LogP ≤ 54.20
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]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-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 175559658) is 4-[[4-fluoro-3-[4-[4-[2-[3-(1-methylpyrazol-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-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(N5CCN(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]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is IKWXNXBFSIAXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34FN9O4/c1-46-24-26(23-42-46)33-10-11-37(50)49(45-33)18-19-53-36-12-13-41-34-22-27(7-8-30(34)36)47-14-16-48(17-15-47)39(52)31-20-25(6-9-32(31)40)21-35-28-4-2-3-5-29(28)38(51)44-43-35/h2-13,20,22-24H,14-19,21H2,1H3,(H,44,51).
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]piperazine-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]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 711.76 g/mol, XLogP of 4.20, 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-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 175559658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).