carbon dioxide;3-phenyl-8-[[5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C30H29F3N2O5 — CID 157396763

About carbon dioxide;3-phenyl-8-[[5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

carbon dioxide;3-phenyl-8-[[5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 157396763) has the molecular formula C30H29F3N2O5 and a molecular weight of 554.57 g/mol. Its IUPAC name is carbon dioxide;3-phenyl-8-[[5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: carbon dioxide;3-phenyl-8-[[5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 157396763
• Molecular Formula: C30H29F3N2O5
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.20
• IUPAC Name: carbon dioxide;3-phenyl-8-[[5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: CC(C)Oc1ccc(-c2cc(F)c(F)cc2F)c(CN2CCC3(CC2)CN(c2ccccc2)C(=O)O3)c1.O=C=O
• InChI: InChI=1S/C29H29F3N2O3.CO2/c1-19(2)36-22-8-9-23(24-15-26(31)27(32)16-25(24)30)20(14-22)17-33-12-10-29(11-13-33)18-34(28(35)37-29)21-6-4-3-5-7-21;2-1-3/h3-9,14-16,19H,10-13,17-18H2,1-2H3
• InChIKey: BMQVGJHPTUPRSB-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;3-phenyl-8-[[5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of carbon dioxide;3-phenyl-8-[[5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 157396763) is carbon dioxide;3-phenyl-8-[[5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for carbon dioxide;3-phenyl-8-[[5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for carbon dioxide;3-phenyl-8-[[5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CC(C)Oc1ccc(-c2cc(F)c(F)cc2F)c(CN2CCC3(CC2)CN(c2ccccc2)C(=O)O3)c1.O=C=O.

What is the InChIKey of carbon dioxide;3-phenyl-8-[[5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is BMQVGJHPTUPRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O3.CO2/c1-19(2)36-22-8-9-23(24-15-26(31)27(32)16-25(24)30)20(14-22)17-33-12-10-29(11-13-33)18-34(28(35)37-29)21-6-4-3-5-7-21;2-1-3/h3-9,14-16,19H,10-13,17-18H2,1-2H3;.

What are the key properties of carbon dioxide;3-phenyl-8-[[5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

carbon dioxide;3-phenyl-8-[[5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 554.57 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;3-phenyl-8-[[5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 157396763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).