(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

C16H20F3N3O2 — CID 171587547

IUPAC(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
SMILESCC(C)(C)N1CC(=O)N2c3ncc(C(F)(F)F)cc3COC[C@H]2C1
InChIInChI=1S/C16H20F3N3O2/c1-15(2,3)21-6-12-9-24-8-10-4-11(16(17,18)19)5-20-14(10)22(12)13(23)7-21/h4-5,12H,6-9H2,1-3H3/t12-/m1/s1
InChIKeyOFKWLQDSDFLYFA-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-15-one

(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 (PubChem CID 171587547) 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-15-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-15-one
PubChem CID171587547
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-15-one
SMILESCC(C)(C)N1CC(=O)N2c3ncc(C(F)(F)F)cc3COC[C@H]2C1
InChIInChI=1S/C16H20F3N3O2/c1-15(2,3)21-6-12-9-24-8-10-4-11(16(17,18)19)5-20-14(10)22(12)13(23)7-21/h4-5,12H,6-9H2,1-3H3/t12-/m1/s1
InChIKeyOFKWLQDSDFLYFA-GFCCVEGCSA-N
XLogP2.45
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
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 ≤ 104

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-tert-butyl-3-(trifluoromethyl)-6,6a,7,9-tetrahydro-5H-pyrazino[1,2-a][1,8]naphthyridin-10-one
CID 171587474
(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-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
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-propan-2-ylpyrrolidin-2-one
CID 67953081
4-amino-1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
CID 168700882
(4S)-1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-4-propylimidazolidin-2-one
CID 140625303
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
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715768
(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-tert-butyl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one
CID 43348631

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-15-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-15-one (CID 171587547) is (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.
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-15-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-15-one is CC(C)(C)N1CC(=O)N2c3ncc(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-trien-15-one?
The InChIKey is OFKWLQDSDFLYFA-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20F3N3O2/c1-15(2,3)21-6-12-9-24-8-10-4-11(16(17,18)19)5-20-14(10)22(12)13(23)7-21/h4-5,12H,6-9H2,1-3H3/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-15-one?
(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 has a molecular weight of 343.35 g/mol, XLogP of 2.45, 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-trien-15-one is sourced from PubChem (CID 171587547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).