3-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile

C29H27FN4O2 — CID 67166716

About 3-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile

3-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile (PubChem CID 67166716) has the molecular formula C29H27FN4O2 and a molecular weight of 482.56 g/mol. Its IUPAC name is 3-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile
• PubChem CID: 67166716
• Molecular Formula: C29H27FN4O2
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.21
• IUPAC Name: 3-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile
• SMILES: N#Cc1cccc(C(=O)N2CCC3(CC2)NC(Cc2ccccc2)C(=O)N3Cc2ccccc2F)c1
• InChI: InChI=1S/C29H27FN4O2/c30-25-12-5-4-10-24(25)20-34-28(36)26(18-21-7-2-1-3-8-21)32-29(34)13-15-33(16-14-29)27(35)23-11-6-9-22(17-23)19-31/h1-12,17,26,32H,13-16,18,20H2
• InChIKey: GDNUZRUAATWYNT-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 76.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile?

The IUPAC name of 3-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile (CID 67166716) is 3-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile.

What is the SMILES notation for 3-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile?

The canonical SMILES for 3-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCC3(CC2)NC(Cc2ccccc2)C(=O)N3Cc2ccccc2F)c1.

What is the InChIKey of 3-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile?

The InChIKey is GDNUZRUAATWYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O2/c30-25-12-5-4-10-24(25)20-34-28(36)26(18-21-7-2-1-3-8-21)32-29(34)13-15-33(16-14-29)27(35)23-11-6-9-22(17-23)19-31/h1-12,17,26,32H,13-16,18,20H2.

What are the key properties of 3-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile?

3-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile has a molecular weight of 482.56 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile is sourced from PubChem (CID 67166716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).