(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

C16H20F3N3O2 — CID 171587511

IUPAC(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
SMILESCC(C)(C)N1CCN2c3ncc(C(F)(F)F)cc3COC(=O)[C@H]2C1
InChIInChI=1S/C16H20F3N3O2/c1-15(2,3)21-4-5-22-12(8-21)14(23)24-9-10-6-11(16(17,18)19)7-20-13(10)22/h6-7,12H,4-5,8-9H2,1-3H3/t12-/m1/s1
InChIKeyPMPPQIGAFSPJRV-GFCCVEGCSA-N
MW343.35 g/mol
LogP2.45
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-trien-10-one

(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 (PubChem CID 171587511) has the molecular formula C16H20F3N3O2 and a molecular weight of 343.35 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-trien-10-one.

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-trien-10-one
PubChem CID171587511
Molecular FormulaC16H20F3N3O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC Name(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
SMILESCC(C)(C)N1CCN2c3ncc(C(F)(F)F)cc3COC(=O)[C@H]2C1
InChIInChI=1S/C16H20F3N3O2/c1-15(2,3)21-4-5-22-12(8-21)14(23)24-9-10-6-11(16(17,18)19)7-20-13(10)22/h6-7,12H,4-5,8-9H2,1-3H3/t12-/m1/s1
InChIKeyPMPPQIGAFSPJRV-GFCCVEGCSA-N
XLogP2.45
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
8-tert-butyl-3-(trifluoromethyl)-6,6a,7,9-tetrahydro-5H-pyrazino[1,2-a][1,8]naphthyridin-10-one
CID 171587474
(10S)-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 171587773
(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
(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
tert-butyl (10R)-8-ethyl-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 166082675
(10S)-8-methyl-12-prop-2-enoyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 167172918
8,12-di(propan-2-yl)-5-(trifluoromethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 167173828
(4S)-1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-4-propylimidazolidin-2-one
CID 140625303
(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

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-trien-10-one?
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-trien-10-one (CID 171587511) is (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.
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-trien-10-one?
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-trien-10-one is CC(C)(C)N1CCN2c3ncc(C(F)(F)F)cc3COC(=O)[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-trien-10-one?
The InChIKey is PMPPQIGAFSPJRV-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20F3N3O2/c1-15(2,3)21-4-5-22-12(8-21)14(23)24-9-10-6-11(16(17,18)19)7-20-13(10)22/h6-7,12H,4-5,8-9H2,1-3H3/t12-/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-trien-10-one?
(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 has a molecular weight of 343.35 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 5 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-trien-10-one is sourced from PubChem (CID 171587511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).