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

C24H20F6N2O — CID 87679499

IUPAC5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine
SMILESFC(F)(F)c1cc(CN2CCCOc3nccc(-c4ccccc4)c3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H20F6N2O/c25-23(26,27)18-11-16(12-19(13-18)24(28,29)30)14-32-9-4-10-33-22-21(15-32)20(7-8-31-22)17-5-2-1-3-6-17/h1-3,5-8,11-13H,4,9-10,14-15H2
InChIKeyDUUCGMFOBZASHB-UHFFFAOYSA-N
MW466.43 g/mol
LogP6.57
Rot. Bonds3

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

5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine (PubChem CID 87679499) has the molecular formula C24H20F6N2O and a molecular weight of 466.43 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine
PubChem CID87679499
Molecular FormulaC24H20F6N2O
Molecular Weight466.43 g/mol
Exact Mass466.15
IUPAC Name5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine
SMILESFC(F)(F)c1cc(CN2CCCOc3nccc(-c4ccccc4)c3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H20F6N2O/c25-23(26,27)18-11-16(12-19(13-18)24(28,29)30)14-32-9-4-10-33-22-21(15-32)20(7-8-31-22)17-5-2-1-3-6-17/h1-3,5-8,11-13H,4,9-10,14-15H2
InChIKeyDUUCGMFOBZASHB-UHFFFAOYSA-N
XLogP6.57
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.43
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine?
The IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine (CID 87679499) is 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine.
What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine?
The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine is FC(F)(F)c1cc(CN2CCCOc3nccc(-c4ccccc4)c3C2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine?
The InChIKey is DUUCGMFOBZASHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N2O/c25-23(26,27)18-11-16(12-19(13-18)24(28,29)30)14-32-9-4-10-33-22-21(15-32)20(7-8-31-22)17-5-2-1-3-6-17/h1-3,5-8,11-13H,4,9-10,14-15H2.
What are the key properties of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine?
5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine has a molecular weight of 466.43 g/mol, XLogP of 6.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine is sourced from PubChem (CID 87679499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).