3-[1-[[3-[5-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-oxophthalazin-6-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

C41H34FN9O5 — CID 166142077

IUPAC3-[1-[[3-[5-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-oxophthalazin-6-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCN(c6cc7c(=O)n(C8CCC(=O)NC8=O)ncc7cc6F)CC5)cn4)c3)n2)c1
InChIInChI=1S/C41H34FN9O5/c42-33-17-30-20-46-51(35-8-9-37(52)47-40(35)54)41(55)32(30)18-36(33)49-13-11-25(12-14-49)24-56-31-21-44-39(45-22-31)29-6-2-4-27(16-29)23-50-38(53)10-7-34(48-50)28-5-1-3-26(15-28)19-43/h1-7,10,15-18,20-22,25,35H,8-9,11-14,23-24H2,(H,47,52,54)
InChIKeyUAGWDEFAMHGTCT-UHFFFAOYSA-N
MW751.78 g/mol
LogP4.41
Rot. Bonds9

About 3-[1-[[3-[5-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-oxophthalazin-6-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

3-[1-[[3-[5-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-oxophthalazin-6-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 166142077) has the molecular formula C41H34FN9O5 and a molecular weight of 751.78 g/mol. Its IUPAC name is 3-[1-[[3-[5-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-oxophthalazin-6-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[[3-[5-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-oxophthalazin-6-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
PubChem CID166142077
Molecular FormulaC41H34FN9O5
Molecular Weight751.78 g/mol
Exact Mass751.27
IUPAC Name3-[1-[[3-[5-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-oxophthalazin-6-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCN(c6cc7c(=O)n(C8CCC(=O)NC8=O)ncc7cc6F)CC5)cn4)c3)n2)c1
InChIInChI=1S/C41H34FN9O5/c42-33-17-30-20-46-51(35-8-9-37(52)47-40(35)54)41(55)32(30)18-36(33)49-13-11-25(12-14-49)24-56-31-21-44-39(45-22-31)29-6-2-4-27(16-29)23-50-38(53)10-7-34(48-50)28-5-1-3-26(15-28)19-43/h1-7,10,15-18,20-22,25,35H,8-9,11-14,23-24H2,(H,47,52,54)
InChIKeyUAGWDEFAMHGTCT-UHFFFAOYSA-N
XLogP4.41
TPSA177.99 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.78
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[1-[[3-[5-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-oxophthalazin-6-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-[5-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-oxophthalazin-6-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The IUPAC name of 3-[1-[[3-[5-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-oxophthalazin-6-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 166142077) is 3-[1-[[3-[5-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-oxophthalazin-6-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-[[3-[5-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-oxophthalazin-6-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-[1-[[3-[5-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-oxophthalazin-6-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCN(c6cc7c(=O)n(C8CCC(=O)NC8=O)ncc7cc6F)CC5)cn4)c3)n2)c1.
What is the InChIKey of 3-[1-[[3-[5-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-oxophthalazin-6-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The InChIKey is UAGWDEFAMHGTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34FN9O5/c42-33-17-30-20-46-51(35-8-9-37(52)47-40(35)54)41(55)32(30)18-36(33)49-13-11-25(12-14-49)24-56-31-21-44-39(45-22-31)29-6-2-4-27(16-29)23-50-38(53)10-7-34(48-50)28-5-1-3-26(15-28)19-43/h1-7,10,15-18,20-22,25,35H,8-9,11-14,23-24H2,(H,47,52,54).
What are the key properties of 3-[1-[[3-[5-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-oxophthalazin-6-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
3-[1-[[3-[5-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-oxophthalazin-6-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 751.78 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-[5-[[1-[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-4-oxophthalazin-6-yl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 166142077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).