5-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine

C25H21F7N2O — CID 87299284

IUPAC5-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine
SMILESCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCOc2nccc(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C25H21F7N2O/c1-15(17-11-18(24(27,28)29)13-19(12-17)25(30,31)32)34-9-2-10-35-23-22(14-34)21(7-8-33-23)16-3-5-20(26)6-4-16/h3-8,11-13,15H,2,9-10,14H2,1H3
InChIKeyYOKRPDJYPWILAV-UHFFFAOYSA-N
MW498.44 g/mol
LogP7.27
Rot. Bonds3

About 5-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine

5-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine (PubChem CID 87299284) has the molecular formula C25H21F7N2O and a molecular weight of 498.44 g/mol. Its IUPAC name is 5-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine.

Molecular Properties

Compound Name5-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine
PubChem CID87299284
Molecular FormulaC25H21F7N2O
Molecular Weight498.44 g/mol
Exact Mass498.15
IUPAC Name5-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine
SMILESCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCOc2nccc(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C25H21F7N2O/c1-15(17-11-18(24(27,28)29)13-19(12-17)25(30,31)32)34-9-2-10-35-23-22(14-34)21(7-8-33-23)16-3-5-20(26)6-4-16/h3-8,11-13,15H,2,9-10,14H2,1H3
InChIKeyYOKRPDJYPWILAV-UHFFFAOYSA-N
XLogP7.27
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.44
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine?
The IUPAC name of 5-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine (CID 87299284) is 5-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine.
What is the SMILES notation for 5-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine?
The canonical SMILES for 5-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine is CC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCOc2nccc(-c3ccc(F)cc3)c2C1.
What is the InChIKey of 5-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine?
The InChIKey is YOKRPDJYPWILAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F7N2O/c1-15(17-11-18(24(27,28)29)13-19(12-17)25(30,31)32)34-9-2-10-35-23-22(14-34)21(7-8-33-23)16-3-5-20(26)6-4-16/h3-8,11-13,15H,2,9-10,14H2,1H3.
What are the key properties of 5-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine?
5-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine has a molecular weight of 498.44 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine is sourced from PubChem (CID 87299284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).