4-[[4-fluoro-3-[2-methyl-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

C40H36FN9O4 — CID 177376383

IUPAC4-[[4-fluoro-3-[2-methyl-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
SMILESCC1CN(c2ccc3c(OCCn4nc(-c5cnn(C)c5)ccc4=O)ccnc3c2)CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C40H36FN9O4/c1-25-23-48(15-16-49(25)40(53)32-19-26(7-10-33(32)41)20-36-29-5-3-4-6-30(29)39(52)45-44-36)28-8-9-31-35(21-28)42-14-13-37(31)54-18-17-50-38(51)12-11-34(46-50)27-22-43-47(2)24-27/h3-14,19,21-22,24-25H,15-18,20,23H2,1-2H3,(H,45,52)
InChIKeyRKOUKZKFCAOXCG-UHFFFAOYSA-N
MW725.79 g/mol
LogP4.59
Rot. Bonds9

About 4-[[4-fluoro-3-[2-methyl-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-[2-methyl-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 177376383) has the molecular formula C40H36FN9O4 and a molecular weight of 725.79 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[2-methyl-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-[2-methyl-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 CID177376383
Molecular FormulaC40H36FN9O4
Molecular Weight725.79 g/mol
Exact Mass725.29
IUPAC Name4-[[4-fluoro-3-[2-methyl-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
SMILESCC1CN(c2ccc3c(OCCn4nc(-c5cnn(C)c5)ccc4=O)ccnc3c2)CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C40H36FN9O4/c1-25-23-48(15-16-49(25)40(53)32-19-26(7-10-33(32)41)20-36-29-5-3-4-6-30(29)39(52)45-44-36)28-8-9-31-35(21-28)42-14-13-37(31)54-18-17-50-38(51)12-11-34(46-50)27-22-43-47(2)24-27/h3-14,19,21-22,24-25H,15-18,20,23H2,1-2H3,(H,45,52)
InChIKeyRKOUKZKFCAOXCG-UHFFFAOYSA-N
XLogP4.59
TPSA144.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.79
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[[4-fluoro-3-[2-methyl-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-[2-methyl-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-[2-methyl-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 177376383) is 4-[[4-fluoro-3-[2-methyl-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-[2-methyl-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-[2-methyl-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 CC1CN(c2ccc3c(OCCn4nc(-c5cnn(C)c5)ccc4=O)ccnc3c2)CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.
What is the InChIKey of 4-[[4-fluoro-3-[2-methyl-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 RKOUKZKFCAOXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36FN9O4/c1-25-23-48(15-16-49(25)40(53)32-19-26(7-10-33(32)41)20-36-29-5-3-4-6-30(29)39(52)45-44-36)28-8-9-31-35(21-28)42-14-13-37(31)54-18-17-50-38(51)12-11-34(46-50)27-22-43-47(2)24-27/h3-14,19,21-22,24-25H,15-18,20,23H2,1-2H3,(H,45,52).
What are the key properties of 4-[[4-fluoro-3-[2-methyl-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-[2-methyl-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 725.79 g/mol, XLogP of 4.59, 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-[2-methyl-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 177376383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).