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

C20H22FNO3 — CID 146590020

IUPAC3-[2-(4-fluorophenyl)ethyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
SMILESCC(C)N1C(=O)C(CCc2ccc(F)cc2)COC12C=CC(=O)C=C2
InChIInChI=1S/C20H22FNO3/c1-14(2)22-19(24)16(6-3-15-4-7-17(21)8-5-15)13-25-20(22)11-9-18(23)10-12-20/h4-5,7-12,14,16H,3,6,13H2,1-2H3
InChIKeyYNKRMSGYUHZNRJ-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.03
Rot. Bonds4

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

3-[2-(4-fluorophenyl)ethyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione (PubChem CID 146590020) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
PubChem CID146590020
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name3-[2-(4-fluorophenyl)ethyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
SMILESCC(C)N1C(=O)C(CCc2ccc(F)cc2)COC12C=CC(=O)C=C2
InChIInChI=1S/C20H22FNO3/c1-14(2)22-19(24)16(6-3-15-4-7-17(21)8-5-15)13-25-20(22)11-9-18(23)10-12-20/h4-5,7-12,14,16H,3,6,13H2,1-2H3
InChIKeyYNKRMSGYUHZNRJ-UHFFFAOYSA-N
XLogP3.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.03
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-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
The IUPAC name of 3-[2-(4-fluorophenyl)ethyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione (CID 146590020) is 3-[2-(4-fluorophenyl)ethyl]-5-propan-2-yl-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-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione is CC(C)N1C(=O)C(CCc2ccc(F)cc2)COC12C=CC(=O)C=C2.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
The InChIKey is YNKRMSGYUHZNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-14(2)22-19(24)16(6-3-15-4-7-17(21)8-5-15)13-25-20(22)11-9-18(23)10-12-20/h4-5,7-12,14,16H,3,6,13H2,1-2H3.
What are the key properties of 3-[2-(4-fluorophenyl)ethyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
3-[2-(4-fluorophenyl)ethyl]-5-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione has a molecular weight of 343.40 g/mol, XLogP of 3.03, 4 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-propan-2-yl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione is sourced from PubChem (CID 146590020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).