2-[6-[[[4-[[[2-(2-fluoronaphthalen-1-yl)acetyl]amino]methyl]phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

C35H35FN4O4 — CID 167275859

About 2-[6-[[[4-[[[2-(2-fluoronaphthalen-1-yl)acetyl]amino]methyl]phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

2-[6-[[[4-[[[2-(2-fluoronaphthalen-1-yl)acetyl]amino]methyl]phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (PubChem CID 167275859) has the molecular formula C35H35FN4O4 and a molecular weight of 594.69 g/mol. Its IUPAC name is 2-[6-[[[4-[[[2-(2-fluoronaphthalen-1-yl)acetyl]amino]methyl]phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.

Molecular Properties

• Compound Name: 2-[6-[[[4-[[[2-(2-fluoronaphthalen-1-yl)acetyl]amino]methyl]phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
• PubChem CID: 167275859
• Molecular Formula: C35H35FN4O4
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.26
• IUPAC Name: 2-[6-[[[4-[[[2-(2-fluoronaphthalen-1-yl)acetyl]amino]methyl]phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
• SMILES: CCCC(C(=O)NC=O)N1Cc2cc(CNCc3ccc(CNC(=O)Cc4c(F)ccc5ccccc45)cc3)ccc2C1=O
• InChI: InChI=1S/C35H35FN4O4/c1-2-5-32(34(43)39-22-41)40-21-27-16-25(12-14-29(27)35(40)44)19-37-18-23-8-10-24(11-9-23)20-38-33(42)17-30-28-7-4-3-6-26(28)13-15-31(30)36/h3-4,6-16,22,32,37H,2,5,17-21H2,1H3,(H,38,42)(H,39,41,43)
• InChIKey: AZATYSBWPPQYCJ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[[4-[[[2-(2-fluoronaphthalen-1-yl)acetyl]amino]methyl]phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?

The IUPAC name of 2-[6-[[[4-[[[2-(2-fluoronaphthalen-1-yl)acetyl]amino]methyl]phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (CID 167275859) is 2-[6-[[[4-[[[2-(2-fluoronaphthalen-1-yl)acetyl]amino]methyl]phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.

What is the SMILES notation for 2-[6-[[[4-[[[2-(2-fluoronaphthalen-1-yl)acetyl]amino]methyl]phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?

The canonical SMILES for 2-[6-[[[4-[[[2-(2-fluoronaphthalen-1-yl)acetyl]amino]methyl]phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is CCCC(C(=O)NC=O)N1Cc2cc(CNCc3ccc(CNC(=O)Cc4c(F)ccc5ccccc45)cc3)ccc2C1=O.

What is the InChIKey of 2-[6-[[[4-[[[2-(2-fluoronaphthalen-1-yl)acetyl]amino]methyl]phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?

The InChIKey is AZATYSBWPPQYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN4O4/c1-2-5-32(34(43)39-22-41)40-21-27-16-25(12-14-29(27)35(40)44)19-37-18-23-8-10-24(11-9-23)20-38-33(42)17-30-28-7-4-3-6-26(28)13-15-31(30)36/h3-4,6-16,22,32,37H,2,5,17-21H2,1H3,(H,38,42)(H,39,41,43).

What are the key properties of 2-[6-[[[4-[[[2-(2-fluoronaphthalen-1-yl)acetyl]amino]methyl]phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?

2-[6-[[[4-[[[2-(2-fluoronaphthalen-1-yl)acetyl]amino]methyl]phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide has a molecular weight of 594.69 g/mol, XLogP of 4.52, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[[4-[[[2-(2-fluoronaphthalen-1-yl)acetyl]amino]methyl]phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is sourced from PubChem (CID 167275859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).