8-[[4-[4-(1,1-difluoroethyl)phenyl]-3-ethoxy-5-(ethoxymethyl)phenyl]methyl]-2-(4-phosphanylcarbonylcyclohepta-1,3,5-trien-1-yl)-2,8-diazaspiro[4.5]decan-3-one

C36H42F2N2O4P- — CID 90948298

About 8-[[4-[4-(1,1-difluoroethyl)phenyl]-3-ethoxy-5-(ethoxymethyl)phenyl]methyl]-2-(4-phosphanylcarbonylcyclohepta-1,3,5-trien-1-yl)-2,8-diazaspiro[4.5]decan-3-one

8-[[4-[4-(1,1-difluoroethyl)phenyl]-3-ethoxy-5-(ethoxymethyl)phenyl]methyl]-2-(4-phosphanylcarbonylcyclohepta-1,3,5-trien-1-yl)-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 90948298) has the molecular formula C36H42F2N2O4P- and a molecular weight of 635.71 g/mol. Its IUPAC name is 8-[[4-[4-(1,1-difluoroethyl)phenyl]-3-ethoxy-5-(ethoxymethyl)phenyl]methyl]-2-(4-phosphanylcarbonylcyclohepta-1,3,5-trien-1-yl)-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

• Compound Name: 8-[[4-[4-(1,1-difluoroethyl)phenyl]-3-ethoxy-5-(ethoxymethyl)phenyl]methyl]-2-(4-phosphanylcarbonylcyclohepta-1,3,5-trien-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• PubChem CID: 90948298
• Molecular Formula: C36H42F2N2O4P-
• Molecular Weight: 635.71 g/mol
• Exact Mass: 635.29
• IUPAC Name: 8-[[4-[4-(1,1-difluoroethyl)phenyl]-3-ethoxy-5-(ethoxymethyl)phenyl]methyl]-2-(4-phosphanylcarbonylcyclohepta-1,3,5-trien-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• SMILES: [CH2-]C(F)(F)c1ccc(-c2c(COCC)cc(CN3CCC4(CC3)CC(=O)N(C3=CC=C(C(=O)P)C=CC3)C4)cc2OCC)cc1
• InChI: InChI=1S/C36H42F2N2O4P/c1-4-43-23-28-19-25(20-31(44-5-2)33(28)26-9-12-29(13-10-26)35(3,37)38)22-39-17-15-36(16-18-39)21-32(41)40(24-36)30-8-6-7-27(11-14-30)34(42)45/h6-7,9-14,19-20H,3-5,8,15-18,21-24,45H2,1-2H3/q-1
• InChIKey: UGJMZRGACOHIAT-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.71
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[4-(1,1-difluoroethyl)phenyl]-3-ethoxy-5-(ethoxymethyl)phenyl]methyl]-2-(4-phosphanylcarbonylcyclohepta-1,3,5-trien-1-yl)-2,8-diazaspiro[4.5]decan-3-one?

The IUPAC name of 8-[[4-[4-(1,1-difluoroethyl)phenyl]-3-ethoxy-5-(ethoxymethyl)phenyl]methyl]-2-(4-phosphanylcarbonylcyclohepta-1,3,5-trien-1-yl)-2,8-diazaspiro[4.5]decan-3-one (CID 90948298) is 8-[[4-[4-(1,1-difluoroethyl)phenyl]-3-ethoxy-5-(ethoxymethyl)phenyl]methyl]-2-(4-phosphanylcarbonylcyclohepta-1,3,5-trien-1-yl)-2,8-diazaspiro[4.5]decan-3-one.

What is the SMILES notation for 8-[[4-[4-(1,1-difluoroethyl)phenyl]-3-ethoxy-5-(ethoxymethyl)phenyl]methyl]-2-(4-phosphanylcarbonylcyclohepta-1,3,5-trien-1-yl)-2,8-diazaspiro[4.5]decan-3-one?

The canonical SMILES for 8-[[4-[4-(1,1-difluoroethyl)phenyl]-3-ethoxy-5-(ethoxymethyl)phenyl]methyl]-2-(4-phosphanylcarbonylcyclohepta-1,3,5-trien-1-yl)-2,8-diazaspiro[4.5]decan-3-one is [CH2-]C(F)(F)c1ccc(-c2c(COCC)cc(CN3CCC4(CC3)CC(=O)N(C3=CC=C(C(=O)P)C=CC3)C4)cc2OCC)cc1.

What is the InChIKey of 8-[[4-[4-(1,1-difluoroethyl)phenyl]-3-ethoxy-5-(ethoxymethyl)phenyl]methyl]-2-(4-phosphanylcarbonylcyclohepta-1,3,5-trien-1-yl)-2,8-diazaspiro[4.5]decan-3-one?

The InChIKey is UGJMZRGACOHIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F2N2O4P/c1-4-43-23-28-19-25(20-31(44-5-2)33(28)26-9-12-29(13-10-26)35(3,37)38)22-39-17-15-36(16-18-39)21-32(41)40(24-36)30-8-6-7-27(11-14-30)34(42)45/h6-7,9-14,19-20H,3-5,8,15-18,21-24,45H2,1-2H3/q-1.

What are the key properties of 8-[[4-[4-(1,1-difluoroethyl)phenyl]-3-ethoxy-5-(ethoxymethyl)phenyl]methyl]-2-(4-phosphanylcarbonylcyclohepta-1,3,5-trien-1-yl)-2,8-diazaspiro[4.5]decan-3-one?

8-[[4-[4-(1,1-difluoroethyl)phenyl]-3-ethoxy-5-(ethoxymethyl)phenyl]methyl]-2-(4-phosphanylcarbonylcyclohepta-1,3,5-trien-1-yl)-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 635.71 g/mol, XLogP of 7.20, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[4-(1,1-difluoroethyl)phenyl]-3-ethoxy-5-(ethoxymethyl)phenyl]methyl]-2-(4-phosphanylcarbonylcyclohepta-1,3,5-trien-1-yl)-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 90948298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).