3-[5-[4-[[4-(3-amino-3-methylcyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C28H40FN7O3 — CID 170953350

About 3-[5-[4-[[4-(3-amino-3-methylcyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[4-[[4-(3-amino-3-methylcyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170953350) has the molecular formula C28H40FN7O3 and a molecular weight of 541.67 g/mol. Its IUPAC name is 3-[5-[4-[[4-(3-amino-3-methylcyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[[4-(3-amino-3-methylcyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 170953350
• Molecular Formula: C28H40FN7O3
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.32
• IUPAC Name: 3-[5-[4-[[4-(3-amino-3-methylcyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(CN4CCN(C5CC(C)(N)C5)CC4)CC3)c(F)c21
• InChI: InChI=1S/C28H40FN7O3/c1-28(30)15-19(16-28)34-13-11-33(12-14-34)17-18-7-9-35(10-8-18)20-3-4-21-25(24(20)29)32(2)27(39)36(21)22-5-6-23(37)31-26(22)38/h3-4,18-19,22H,5-17,30H2,1-2H3,(H,31,37,38)
• InChIKey: XVVHQLJMHQSVBW-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 108.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[[4-(3-amino-3-methylcyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[[4-(3-amino-3-methylcyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 170953350) is 3-[5-[4-[[4-(3-amino-3-methylcyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[[4-(3-amino-3-methylcyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[[4-(3-amino-3-methylcyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(CN4CCN(C5CC(C)(N)C5)CC4)CC3)c(F)c21.

What is the InChIKey of 3-[5-[4-[[4-(3-amino-3-methylcyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is XVVHQLJMHQSVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FN7O3/c1-28(30)15-19(16-28)34-13-11-33(12-14-34)17-18-7-9-35(10-8-18)20-3-4-21-25(24(20)29)32(2)27(39)36(21)22-5-6-23(37)31-26(22)38/h3-4,18-19,22H,5-17,30H2,1-2H3,(H,31,37,38).

What are the key properties of 3-[5-[4-[[4-(3-amino-3-methylcyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[4-[[4-(3-amino-3-methylcyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 541.67 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[[4-(3-amino-3-methylcyclobutyl)piperazin-1-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170953350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).