4-[4-[1-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]cyclopropyl]piperazin-1-yl]-3-fluorobenzonitrile

C37H32FN5O3 — CID 155194379

About 4-[4-[1-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]cyclopropyl]piperazin-1-yl]-3-fluorobenzonitrile

4-[4-[1-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]cyclopropyl]piperazin-1-yl]-3-fluorobenzonitrile (PubChem CID 155194379) has the molecular formula C37H32FN5O3 and a molecular weight of 613.69 g/mol. Its IUPAC name is 4-[4-[1-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]cyclopropyl]piperazin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[1-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]cyclopropyl]piperazin-1-yl]-3-fluorobenzonitrile
• PubChem CID: 155194379
• Molecular Formula: C37H32FN5O3
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.25
• IUPAC Name: 4-[4-[1-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]cyclopropyl]piperazin-1-yl]-3-fluorobenzonitrile
• SMILES: N#Cc1ccc(N2CCN(C3(c4ccc(Cc5ccc6c7c(cccc57)C(=O)N6C5CCC(=O)NC5=O)cc4)CC3)CC2)c(F)c1
• InChI: InChI=1S/C37H32FN5O3/c38-29-21-24(22-39)6-10-30(29)41-16-18-42(19-17-41)37(14-15-37)26-8-4-23(5-9-26)20-25-7-11-31-34-27(25)2-1-3-28(34)36(46)43(31)32-12-13-33(44)40-35(32)45/h1-11,21,32H,12-20H2,(H,40,44,45)
• InChIKey: WPDXPJHAPUAFFC-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 96.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]cyclopropyl]piperazin-1-yl]-3-fluorobenzonitrile?

The IUPAC name of 4-[4-[1-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]cyclopropyl]piperazin-1-yl]-3-fluorobenzonitrile (CID 155194379) is 4-[4-[1-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]cyclopropyl]piperazin-1-yl]-3-fluorobenzonitrile.

What is the SMILES notation for 4-[4-[1-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]cyclopropyl]piperazin-1-yl]-3-fluorobenzonitrile?

The canonical SMILES for 4-[4-[1-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]cyclopropyl]piperazin-1-yl]-3-fluorobenzonitrile is N#Cc1ccc(N2CCN(C3(c4ccc(Cc5ccc6c7c(cccc57)C(=O)N6C5CCC(=O)NC5=O)cc4)CC3)CC2)c(F)c1.

What is the InChIKey of 4-[4-[1-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]cyclopropyl]piperazin-1-yl]-3-fluorobenzonitrile?

The InChIKey is WPDXPJHAPUAFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32FN5O3/c38-29-21-24(22-39)6-10-30(29)41-16-18-42(19-17-41)37(14-15-37)26-8-4-23(5-9-26)20-25-7-11-31-34-27(25)2-1-3-28(34)36(46)43(31)32-12-13-33(44)40-35(32)45/h1-11,21,32H,12-20H2,(H,40,44,45).

What are the key properties of 4-[4-[1-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]cyclopropyl]piperazin-1-yl]-3-fluorobenzonitrile?

4-[4-[1-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]cyclopropyl]piperazin-1-yl]-3-fluorobenzonitrile has a molecular weight of 613.69 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]cyclopropyl]piperazin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 155194379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).