[8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone

C29H26F2N2O3 — CID 3672244

About [8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone

[8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone (PubChem CID 3672244) has the molecular formula C29H26F2N2O3 and a molecular weight of 488.53 g/mol. Its IUPAC name is [8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone.

Molecular Properties

• Compound Name: [8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone
• PubChem CID: 3672244
• Molecular Formula: C29H26F2N2O3
• Molecular Weight: 488.53 g/mol
• Exact Mass: 488.19
• IUPAC Name: [8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone
• SMILES: Cc1ccc(F)c(C(=O)N2CCC3(CCN(C(=O)c4ccc(C#Cc5ccccc5)o4)C3)CC2)c1F
• InChI: InChI=1S/C29H26F2N2O3/c1-20-7-11-23(30)25(26(20)31)28(35)32-16-13-29(14-17-32)15-18-33(19-29)27(34)24-12-10-22(36-24)9-8-21-5-3-2-4-6-21/h2-7,10-12H,13-19H2,1H3
• InChIKey: MMHGAVAYUMSVBV-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 53.76 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.53
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone?

The IUPAC name of [8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone (CID 3672244) is [8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone.

What is the SMILES notation for [8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone?

The canonical SMILES for [8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone is Cc1ccc(F)c(C(=O)N2CCC3(CCN(C(=O)c4ccc(C#Cc5ccccc5)o4)C3)CC2)c1F.

What is the InChIKey of [8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone?

The InChIKey is MMHGAVAYUMSVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N2O3/c1-20-7-11-23(30)25(26(20)31)28(35)32-16-13-29(14-17-32)15-18-33(19-29)27(34)24-12-10-22(36-24)9-8-21-5-3-2-4-6-21/h2-7,10-12H,13-19H2,1H3.

What are the key properties of [8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone?

[8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone has a molecular weight of 488.53 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-[5-(2-phenylethynyl)furan-2-yl]methanone is sourced from PubChem (CID 3672244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).