(3R)-3-[6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C34H30ClFN4O3 — CID 155207568

About (3R)-3-[6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

(3R)-3-[6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155207568) has the molecular formula C34H30ClFN4O3 and a molecular weight of 597.09 g/mol. Its IUPAC name is (3R)-3-[6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 155207568
• Molecular Formula: C34H30ClFN4O3
• Molecular Weight: 597.09 g/mol
• Exact Mass: 596.20
• IUPAC Name: (3R)-3-[6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• SMILES: O=C1CC[C@@H](N2C(=O)c3cccc4c(Cc5ccc(CN6CCN(c7ccc(Cl)cc7F)CC6)cc5)ccc2c34)C(=O)N1
• InChI: InChI=1S/C34H30ClFN4O3/c35-24-9-11-28(27(36)19-24)39-16-14-38(15-17-39)20-22-6-4-21(5-7-22)18-23-8-10-29-32-25(23)2-1-3-26(32)34(43)40(29)30-12-13-31(41)37-33(30)42/h1-11,19,30H,12-18,20H2,(H,37,41,42)/t30-/m1/s1
• InChIKey: SAWISFZCEZBECW-SSEXGKCCSA-N
• XLogP: 5.31
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.09
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155207568) is (3R)-3-[6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is O=C1CC[C@@H](N2C(=O)c3cccc4c(Cc5ccc(CN6CCN(c7ccc(Cl)cc7F)CC6)cc5)ccc2c34)C(=O)N1.

What is the InChIKey of (3R)-3-[6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The InChIKey is SAWISFZCEZBECW-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H30ClFN4O3/c35-24-9-11-28(27(36)19-24)39-16-14-38(15-17-39)20-22-6-4-21(5-7-22)18-23-8-10-29-32-25(23)2-1-3-26(32)34(43)40(29)30-12-13-31(41)37-33(30)42/h1-11,19,30H,12-18,20H2,(H,37,41,42)/t30-/m1/s1.

What are the key properties of (3R)-3-[6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

(3R)-3-[6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 597.09 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155207568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).