(9R,11S)-11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C16H14F3NO3 — CID 118712871

IUPAC(9R,11S)-11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESCc1ccc([C@@H]2C[C@H]3Cc4cc(OC(F)(F)F)ccc4N2O3)o1
InChIInChI=1S/C16H14F3NO3/c1-9-2-5-15(21-9)14-8-12-7-10-6-11(22-16(17,18)19)3-4-13(10)20(14)23-12/h2-6,12,14H,7-8H2,1H3/t12-,14+/m1/s1
InChIKeyBLDGECVQFJVCNM-OCCSQVGLSA-N
MW325.29 g/mol
LogP4.29
Rot. Bonds2

About (9R,11S)-11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

(9R,11S)-11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 118712871) has the molecular formula C16H14F3NO3 and a molecular weight of 325.29 g/mol. Its IUPAC name is (9R,11S)-11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name(9R,11S)-11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID118712871
Molecular FormulaC16H14F3NO3
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC Name(9R,11S)-11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESCc1ccc([C@@H]2C[C@H]3Cc4cc(OC(F)(F)F)ccc4N2O3)o1
InChIInChI=1S/C16H14F3NO3/c1-9-2-5-15(21-9)14-8-12-7-10-6-11(22-16(17,18)19)3-4-13(10)20(14)23-12/h2-6,12,14H,7-8H2,1H3/t12-,14+/m1/s1
InChIKeyBLDGECVQFJVCNM-OCCSQVGLSA-N
XLogP4.29
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (9R,11S)-11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene with MolForge

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Related Compounds

4-Furan-2-yl-8-methoxy-2,3,3a,4,5,9b-hexahydro-furo[3,2-c]quinoline
CID 2942910
8-Fluoro-4-(2-furyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 664607
(2S,4R)-2-(furan-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
CID 118712892
(2S,4R)-2-(5-methylfuran-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
CID 118712893
(9R,11S)-11-(furan-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 118712862
(9R,11S)-11-(5-methylfuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 118712863
(9R,11S)-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 118712864
(9R,11S)-5-chloro-11-(5-methylfuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 118712866
rel-(1R,2S,4R)-7-Fluoro-2-(2-furanyl)-2,3,4,5-tetrahydro-1,4-epoxy-1H-1-benzazepine
CID 118712867
(9R,11S)-5-fluoro-11-(5-methylfuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 118712868
(9R,11S)-5-fluoro-11-(5-nitrofuran-2-yl)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 118712869
(9R,11S)-11-(furan-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 118712870

Frequently Asked Questions

What is the IUPAC name of (9R,11S)-11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of (9R,11S)-11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 118712871) is (9R,11S)-11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for (9R,11S)-11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for (9R,11S)-11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is Cc1ccc([C@@H]2C[C@H]3Cc4cc(OC(F)(F)F)ccc4N2O3)o1.
What is the InChIKey of (9R,11S)-11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is BLDGECVQFJVCNM-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H14F3NO3/c1-9-2-5-15(21-9)14-8-12-7-10-6-11(22-16(17,18)19)3-4-13(10)20(14)23-12/h2-6,12,14H,7-8H2,1H3/t12-,14+/m1/s1.
What are the key properties of (9R,11S)-11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
(9R,11S)-11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 325.29 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11S)-11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 118712871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).