4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-3-fluorobenzonitrile;(E)-3-methylpent-3-en-1-yne

C42H38F2N4O4 — CID 177335125

About 4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-3-fluorobenzonitrile;(E)-3-methylpent-3-en-1-yne

4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-3-fluorobenzonitrile;(E)-3-methylpent-3-en-1-yne (PubChem CID 177335125) has the molecular formula C42H38F2N4O4 and a molecular weight of 700.79 g/mol. Its IUPAC name is 4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-3-fluorobenzonitrile;(E)-3-methylpent-3-en-1-yne.

Molecular Properties

• Compound Name: 4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-3-fluorobenzonitrile;(E)-3-methylpent-3-en-1-yne
• PubChem CID: 177335125
• Molecular Formula: C42H38F2N4O4
• Molecular Weight: 700.79 g/mol
• Exact Mass: 700.29
• IUPAC Name: 4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-3-fluorobenzonitrile;(E)-3-methylpent-3-en-1-yne
• SMILES: C#C/C(C)=C/C.N#Cc1ccc(N2CCC(C(O)c3ccc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)c(F)c3)CC2)c(F)c1
• InChI: InChI=1S/C36H30F2N4O4.C6H8/c37-27-18-24(34(44)21-12-14-41(15-13-21)29-8-4-20(19-39)16-28(29)38)6-5-23(27)17-22-7-9-30-33-25(22)2-1-3-26(33)36(46)42(30)31-10-11-32(43)40-35(31)45;1-4-6(3)5-2/h1-9,16,18,21,31,34,44H,10-15,17H2,(H,40,43,45);1,5H,2-3H3/b;6-5+
• InChIKey: HAELCANIHIFRCK-MXDQRGINSA-N
• XLogP: 6.88
• TPSA: 113.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.79
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-3-fluorobenzonitrile;(E)-3-methylpent-3-en-1-yne?

The IUPAC name of 4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-3-fluorobenzonitrile;(E)-3-methylpent-3-en-1-yne (CID 177335125) is 4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-3-fluorobenzonitrile;(E)-3-methylpent-3-en-1-yne.

What is the SMILES notation for 4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-3-fluorobenzonitrile;(E)-3-methylpent-3-en-1-yne?

The canonical SMILES for 4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-3-fluorobenzonitrile;(E)-3-methylpent-3-en-1-yne is C#C/C(C)=C/C.N#Cc1ccc(N2CCC(C(O)c3ccc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)c(F)c3)CC2)c(F)c1.

What is the InChIKey of 4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-3-fluorobenzonitrile;(E)-3-methylpent-3-en-1-yne?

The InChIKey is HAELCANIHIFRCK-MXDQRGINSA-N. The full InChI is InChI=1S/C36H30F2N4O4.C6H8/c37-27-18-24(34(44)21-12-14-41(15-13-21)29-8-4-20(19-39)16-28(29)38)6-5-23(27)17-22-7-9-30-33-25(22)2-1-3-26(33)36(46)42(30)31-10-11-32(43)40-35(31)45;1-4-6(3)5-2/h1-9,16,18,21,31,34,44H,10-15,17H2,(H,40,43,45);1,5H,2-3H3/b;6-5+.

What are the key properties of 4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-3-fluorobenzonitrile;(E)-3-methylpent-3-en-1-yne?

4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-3-fluorobenzonitrile;(E)-3-methylpent-3-en-1-yne has a molecular weight of 700.79 g/mol, XLogP of 6.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-3-fluorobenzonitrile;(E)-3-methylpent-3-en-1-yne is sourced from PubChem (CID 177335125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).