3-[2-(4-fluorophenyl)ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

C18H18FNO3 — CID 155297327

IUPAC3-[2-(4-fluorophenyl)ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
SMILESCN1C(=O)C(CCc2ccc(F)cc2)COC12C=CC(=O)C=C2
InChIInChI=1S/C18H18FNO3/c1-20-17(22)14(5-2-13-3-6-15(19)7-4-13)12-23-18(20)10-8-16(21)9-11-18/h3-4,6-11,14H,2,5,12H2,1H3
InChIKeyXDJPERKBEHBTNR-UHFFFAOYSA-N
MW315.34 g/mol
LogP2.25
Rot. Bonds3

About 3-[2-(4-fluorophenyl)ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

3-[2-(4-fluorophenyl)ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione (PubChem CID 155297327) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
PubChem CID155297327
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name3-[2-(4-fluorophenyl)ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
SMILESCN1C(=O)C(CCc2ccc(F)cc2)COC12C=CC(=O)C=C2
InChIInChI=1S/C18H18FNO3/c1-20-17(22)14(5-2-13-3-6-15(19)7-4-13)12-23-18(20)10-8-16(21)9-11-18/h3-4,6-11,14H,2,5,12H2,1H3
InChIKeyXDJPERKBEHBTNR-UHFFFAOYSA-N
XLogP2.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
The IUPAC name of 3-[2-(4-fluorophenyl)ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione (CID 155297327) is 3-[2-(4-fluorophenyl)ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione is CN1C(=O)C(CCc2ccc(F)cc2)COC12C=CC(=O)C=C2.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
The InChIKey is XDJPERKBEHBTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-20-17(22)14(5-2-13-3-6-15(19)7-4-13)12-23-18(20)10-8-16(21)9-11-18/h3-4,6-11,14H,2,5,12H2,1H3.
What are the key properties of 3-[2-(4-fluorophenyl)ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
3-[2-(4-fluorophenyl)ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione has a molecular weight of 315.34 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione is sourced from PubChem (CID 155297327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).