8-[4,4-bis(4-fluorophenyl)butyl]-3-heptyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C31H42F2N2O3 — CID 3077313

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

8-[4,4-bis(4-fluorophenyl)butyl]-3-heptyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 3077313) has the molecular formula C31H42F2N2O3 and a molecular weight of 528.68 g/mol. Its IUPAC name is 8-[4,4-bis(4-fluorophenyl)butyl]-3-heptyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-[4,4-bis(4-fluorophenyl)butyl]-3-heptyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 3077313
• Molecular Formula: C31H42F2N2O3
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.32
• IUPAC Name: 8-[4,4-bis(4-fluorophenyl)butyl]-3-heptyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: CCCCCCCN1C(=O)OC2(CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1(C)O
• InChI: InChI=1S/C31H42F2N2O3/c1-3-4-5-6-7-21-35-29(36)38-31(30(35,2)37)18-22-34(23-19-31)20-8-9-28(24-10-14-26(32)15-11-24)25-12-16-27(33)17-13-25/h10-17,28,37H,3-9,18-23H2,1-2H3
• InChIKey: VPQAVDJFFMKFGQ-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-[4,4-bis(4-fluorophenyl)butyl]-3-heptyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 3077313) is 8-[4,4-bis(4-fluorophenyl)butyl]-3-heptyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

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

The canonical SMILES for 8-[4,4-bis(4-fluorophenyl)butyl]-3-heptyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCCCCCCN1C(=O)OC2(CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1(C)O.

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

The InChIKey is VPQAVDJFFMKFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F2N2O3/c1-3-4-5-6-7-21-35-29(36)38-31(30(35,2)37)18-22-34(23-19-31)20-8-9-28(24-10-14-26(32)15-11-24)25-12-16-27(33)17-13-25/h10-17,28,37H,3-9,18-23H2,1-2H3.

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

8-[4,4-bis(4-fluorophenyl)butyl]-3-heptyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 528.68 g/mol, XLogP of 6.84, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4,4-bis(4-fluorophenyl)butyl]-3-heptyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 3077313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).