4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one

C27H25FN2O3 — CID 58061520

IUPAC4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
SMILESCCc1ccc(Oc2cnc3cc(F)ccc3n2)cc1C1=C(O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C27H25FN2O3/c1-2-14-7-9-18(33-22-13-29-21-11-17(28)8-10-20(21)30-22)12-19(14)25-26(31)23-15-3-4-16(6-5-15)24(23)27(25)32/h7-13,15-16,23-24,31H,2-6H2,1H3
InChIKeyLJEBQGRFNQOBBA-UHFFFAOYSA-N
MW444.51 g/mol
LogP6.03
Rot. Bonds4

About 4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one

4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one (PubChem CID 58061520) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one.

Molecular Properties

Compound Name4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
PubChem CID58061520
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
SMILESCCc1ccc(Oc2cnc3cc(F)ccc3n2)cc1C1=C(O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C27H25FN2O3/c1-2-14-7-9-18(33-22-13-29-21-11-17(28)8-10-20(21)30-22)12-19(14)25-26(31)23-15-3-4-16(6-5-15)24(23)27(25)32/h7-13,15-16,23-24,31H,2-6H2,1H3
InChIKeyLJEBQGRFNQOBBA-UHFFFAOYSA-N
XLogP6.03
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
The IUPAC name of 4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one (CID 58061520) is 4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one.
What is the SMILES notation for 4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
The canonical SMILES for 4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one is CCc1ccc(Oc2cnc3cc(F)ccc3n2)cc1C1=C(O)C2C3CCC(CC3)C2C1=O.
What is the InChIKey of 4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
The InChIKey is LJEBQGRFNQOBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-2-14-7-9-18(33-22-13-29-21-11-17(28)8-10-20(21)30-22)12-19(14)25-26(31)23-15-3-4-16(6-5-15)24(23)27(25)32/h7-13,15-16,23-24,31H,2-6H2,1H3.
What are the key properties of 4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one has a molecular weight of 444.51 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one is sourced from PubChem (CID 58061520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).