2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide

C29H27FN4O5 — CID 3372002

About 2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide

2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 3372002) has the molecular formula C29H27FN4O5 and a molecular weight of 530.56 g/mol. Its IUPAC name is 2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 3372002
• Molecular Formula: C29H27FN4O5
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.20
• IUPAC Name: 2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide
• SMILES: O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)C1=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C29H27FN4O5/c30-21-7-9-22(10-8-21)31-26(35)17-33-18-34(23-4-2-1-3-5-23)29(28(33)37)12-14-32(15-13-29)27(36)20-6-11-24-25(16-20)39-19-38-24/h1-11,16H,12-15,17-19H2,(H,31,35)
• InChIKey: RLGRJOPDWUNLDO-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide (CID 3372002) is 2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide is O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)C1=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide?

The InChIKey is RLGRJOPDWUNLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O5/c30-21-7-9-22(10-8-21)31-26(35)17-33-18-34(23-4-2-1-3-5-23)29(28(33)37)12-14-32(15-13-29)27(36)20-6-11-24-25(16-20)39-19-38-24/h1-11,16H,12-15,17-19H2,(H,31,35).

What are the key properties of 2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide?

2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 530.56 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3372002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).