(11R)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene

C16H22F3N3O — CID 171587463

IUPAC(11R)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
SMILESCC(C)(C)N1CCN2c3ncc(C(F)(F)F)cc3COC[C@H]2C1
InChIInChI=1S/C16H22F3N3O/c1-15(2,3)21-4-5-22-13(8-21)10-23-9-11-6-12(16(17,18)19)7-20-14(11)22/h6-7,13H,4-5,8-10H2,1-3H3/t13-/m1/s1
InChIKeyIOCFXWXAMYFCCL-CYBMUJFWSA-N
MW329.37 g/mol
LogP2.92
Rot. Bonds

About (11R)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene

(11R)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene (PubChem CID 171587463) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is (11R)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene.

Molecular Properties

Compound Name(11R)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
PubChem CID171587463
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC Name(11R)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
SMILESCC(C)(C)N1CCN2c3ncc(C(F)(F)F)cc3COC[C@H]2C1
InChIInChI=1S/C16H22F3N3O/c1-15(2,3)21-4-5-22-13(8-21)10-23-9-11-6-12(16(17,18)19)7-20-14(11)22/h6-7,13H,4-5,8-10H2,1-3H3/t13-/m1/s1
InChIKeyIOCFXWXAMYFCCL-CYBMUJFWSA-N
XLogP2.92
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (11R)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene with MolForge

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Related Compounds

(11R)-13-methyl-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 170450590
(11R)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-15-one
CID 171587547
(11R)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-10-one
CID 171587511
(11S)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
CID 171587678
tert-butyl (11R)-5-fluoro-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 171587609
8-tert-butyl-3-(trifluoromethyl)-6,6a,7,9-tetrahydro-5H-pyrazino[1,2-a][1,8]naphthyridin-10-one
CID 171587474
(4aR)-9-tert-butyl-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine
CID 167219984
(11S)-13-propan-2-yl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
CID 171587455
(11R)-13-propan-2-yl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-9-carbonitrile
CID 171587753
(11R)-9,13-dimethyl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
CID 167173502
5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 71176447
1-[(10R)-5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]prop-2-en-1-one
CID 166082594

Frequently Asked Questions

What is the IUPAC name of (11R)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene?
The IUPAC name of (11R)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene (CID 171587463) is (11R)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene.
What is the SMILES notation for (11R)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene?
The canonical SMILES for (11R)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene is CC(C)(C)N1CCN2c3ncc(C(F)(F)F)cc3COC[C@H]2C1.
What is the InChIKey of (11R)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene?
The InChIKey is IOCFXWXAMYFCCL-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22F3N3O/c1-15(2,3)21-4-5-22-13(8-21)10-23-9-11-6-12(16(17,18)19)7-20-14(11)22/h6-7,13H,4-5,8-10H2,1-3H3/t13-/m1/s1.
What are the key properties of (11R)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene?
(11R)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene has a molecular weight of 329.37 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene is sourced from PubChem (CID 171587463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).