1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one

C24H21F3N2O3 — CID 69279350

About 1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one

1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one (PubChem CID 69279350) has the molecular formula C24H21F3N2O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one
• PubChem CID: 69279350
• Molecular Formula: C24H21F3N2O3
• Molecular Weight: 442.44 g/mol
• Exact Mass: 442.15
• IUPAC Name: 1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one
• SMILES: COc1cccc(C2=NOC3(CCN(C(=O)C#Cc4ccc(C(F)(F)F)cc4)CC3)C2)c1
• InChI: InChI=1S/C24H21F3N2O3/c1-31-20-4-2-3-18(15-20)21-16-23(32-28-21)11-13-29(14-12-23)22(30)10-7-17-5-8-19(9-6-17)24(25,26)27/h2-6,8-9,15H,11-14,16H2,1H3
• InChIKey: UXQHKUQNSYGAIR-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.44
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one?

The IUPAC name of 1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one (CID 69279350) is 1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one.

What is the SMILES notation for 1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one?

The canonical SMILES for 1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one is COc1cccc(C2=NOC3(CCN(C(=O)C#Cc4ccc(C(F)(F)F)cc4)CC3)C2)c1.

What is the InChIKey of 1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one?

The InChIKey is UXQHKUQNSYGAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3/c1-31-20-4-2-3-18(15-20)21-16-23(32-28-21)11-13-29(14-12-23)22(30)10-7-17-5-8-19(9-6-17)24(25,26)27/h2-6,8-9,15H,11-14,16H2,1H3.

What are the key properties of 1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one?

1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one has a molecular weight of 442.44 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one is sourced from PubChem (CID 69279350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).