3-(trifluoromethyl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one

C14H14F3NO2 — CID 69152113

IUPAC3-(trifluoromethyl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one
SMILESO=C1c2ccc(C(F)(F)F)cc2OCC2CCCCN12
InChIInChI=1S/C14H14F3NO2/c15-14(16,17)9-4-5-11-12(7-9)20-8-10-3-1-2-6-18(10)13(11)19/h4-5,7,10H,1-3,6,8H2
InChIKeyQYHKYNZQMDPQLO-UHFFFAOYSA-N
MW285.26 g/mol
LogP3.09
Rot. Bonds

About 3-(trifluoromethyl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one

3-(trifluoromethyl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one (PubChem CID 69152113) has the molecular formula C14H14F3NO2 and a molecular weight of 285.26 g/mol. Its IUPAC name is 3-(trifluoromethyl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one.

Molecular Properties

Compound Name3-(trifluoromethyl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one
PubChem CID69152113
Molecular FormulaC14H14F3NO2
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name3-(trifluoromethyl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one
SMILESO=C1c2ccc(C(F)(F)F)cc2OCC2CCCCN12
InChIInChI=1S/C14H14F3NO2/c15-14(16,17)9-4-5-11-12(7-9)20-8-10-3-1-2-6-18(10)13(11)19/h4-5,7,10H,1-3,6,8H2
InChIKeyQYHKYNZQMDPQLO-UHFFFAOYSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one?
The IUPAC name of 3-(trifluoromethyl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one (CID 69152113) is 3-(trifluoromethyl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one.
What is the SMILES notation for 3-(trifluoromethyl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one?
The canonical SMILES for 3-(trifluoromethyl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one is O=C1c2ccc(C(F)(F)F)cc2OCC2CCCCN12.
What is the InChIKey of 3-(trifluoromethyl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one?
The InChIKey is QYHKYNZQMDPQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c15-14(16,17)9-4-5-11-12(7-9)20-8-10-3-1-2-6-18(10)13(11)19/h4-5,7,10H,1-3,6,8H2.
What are the key properties of 3-(trifluoromethyl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one?
3-(trifluoromethyl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one has a molecular weight of 285.26 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one is sourced from PubChem (CID 69152113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).