3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C31H32F2N2O2 — CID 3077264

About 3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 3077264) has the molecular formula C31H32F2N2O2 and a molecular weight of 502.61 g/mol. Its IUPAC name is 3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 3077264
• Molecular Formula: C31H32F2N2O2
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.24
• IUPAC Name: 3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: C=C1N(Cc2ccccc2)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
• InChI: InChI=1S/C31H32F2N2O2/c1-23-31(37-30(36)35(23)22-24-6-3-2-4-7-24)17-20-34(21-18-31)19-5-8-29(25-9-13-27(32)14-10-25)26-11-15-28(33)16-12-26/h2-4,6-7,9-16,29H,1,5,8,17-22H2
• InChIKey: ATJISRBMSWCLFL-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 3077264) is 3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one is C=C1N(Cc2ccccc2)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2.

What is the InChIKey of 3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is ATJISRBMSWCLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N2O2/c1-23-31(37-30(36)35(23)22-24-6-3-2-4-7-24)17-20-34(21-18-31)19-5-8-29(25-9-13-27(32)14-10-25)26-11-15-28(33)16-12-26/h2-4,6-7,9-16,29H,1,5,8,17-22H2.

What are the key properties of 3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 502.61 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 3077264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).