(6R,7R)-6,7-dimethyl-8-(trifluoromethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a][1,4]diazepine

C11H19F3N2O — CID 177261770

IUPAC(6R,7R)-6,7-dimethyl-8-(trifluoromethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a][1,4]diazepine
SMILESC[C@@H]1C(C(F)(F)F)NCC2COCCN2[C@@H]1C
InChIInChI=1S/C11H19F3N2O/c1-7-8(2)16-3-4-17-6-9(16)5-15-10(7)11(12,13)14/h7-10,15H,3-6H2,1-2H3/t7-,8+,9?,10?/m0/s1
InChIKeyWYBGIJQRUANGKF-AFWXGSBKSA-N
MW252.28 g/mol
LogP1.25
Rot. Bonds

About (6R,7R)-6,7-dimethyl-8-(trifluoromethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a][1,4]diazepine

(6R,7R)-6,7-dimethyl-8-(trifluoromethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a][1,4]diazepine (PubChem CID 177261770) has the molecular formula C11H19F3N2O and a molecular weight of 252.28 g/mol. Its IUPAC name is (6R,7R)-6,7-dimethyl-8-(trifluoromethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a][1,4]diazepine.

Molecular Properties

Compound Name(6R,7R)-6,7-dimethyl-8-(trifluoromethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a][1,4]diazepine
PubChem CID177261770
Molecular FormulaC11H19F3N2O
Molecular Weight252.28 g/mol
Exact Mass252.14
IUPAC Name(6R,7R)-6,7-dimethyl-8-(trifluoromethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a][1,4]diazepine
SMILESC[C@@H]1C(C(F)(F)F)NCC2COCCN2[C@@H]1C
InChIInChI=1S/C11H19F3N2O/c1-7-8(2)16-3-4-17-6-9(16)5-15-10(7)11(12,13)14/h7-10,15H,3-6H2,1-2H3/t7-,8+,9?,10?/m0/s1
InChIKeyWYBGIJQRUANGKF-AFWXGSBKSA-N
XLogP1.25
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6R,7R)-6,7-dimethyl-8-(trifluoromethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a][1,4]diazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-6,7-dimethyl-8-(trifluoromethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a][1,4]diazepine?
The IUPAC name of (6R,7R)-6,7-dimethyl-8-(trifluoromethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a][1,4]diazepine (CID 177261770) is (6R,7R)-6,7-dimethyl-8-(trifluoromethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a][1,4]diazepine.
What is the SMILES notation for (6R,7R)-6,7-dimethyl-8-(trifluoromethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a][1,4]diazepine?
The canonical SMILES for (6R,7R)-6,7-dimethyl-8-(trifluoromethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a][1,4]diazepine is C[C@@H]1C(C(F)(F)F)NCC2COCCN2[C@@H]1C.
What is the InChIKey of (6R,7R)-6,7-dimethyl-8-(trifluoromethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a][1,4]diazepine?
The InChIKey is WYBGIJQRUANGKF-AFWXGSBKSA-N. The full InChI is InChI=1S/C11H19F3N2O/c1-7-8(2)16-3-4-17-6-9(16)5-15-10(7)11(12,13)14/h7-10,15H,3-6H2,1-2H3/t7-,8+,9?,10?/m0/s1.
What are the key properties of (6R,7R)-6,7-dimethyl-8-(trifluoromethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a][1,4]diazepine?
(6R,7R)-6,7-dimethyl-8-(trifluoromethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a][1,4]diazepine has a molecular weight of 252.28 g/mol, XLogP of 1.25, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-6,7-dimethyl-8-(trifluoromethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a][1,4]diazepine is sourced from PubChem (CID 177261770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).