(11S)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene

C15H21F3N4O — CID 171587678

IUPAC(11S)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
SMILESCC(C)(C)N1CCN2c3ncc(C(F)(F)F)nc3COC[C@@H]2C1
InChIInChI=1S/C15H21F3N4O/c1-14(2,3)21-4-5-22-10(7-21)8-23-9-11-13(22)19-6-12(20-11)15(16,17)18/h6,10H,4-5,7-9H2,1-3H3/t10-/m0/s1
InChIKeyICIKBEKUCFKZGQ-JTQLQIEISA-N
MW330.35 g/mol
LogP2.31
Rot. Bonds

About (11S)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene

(11S)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene (PubChem CID 171587678) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is (11S)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene.

Molecular Properties

Compound Name(11S)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
PubChem CID171587678
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name(11S)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
SMILESCC(C)(C)N1CCN2c3ncc(C(F)(F)F)nc3COC[C@@H]2C1
InChIInChI=1S/C15H21F3N4O/c1-14(2,3)21-4-5-22-10(7-21)8-23-9-11-13(22)19-6-12(20-11)15(16,17)18/h6,10H,4-5,7-9H2,1-3H3/t10-/m0/s1
InChIKeyICIKBEKUCFKZGQ-JTQLQIEISA-N
XLogP2.31
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (11S)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene with MolForge

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Related Compounds

(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-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
(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
(8aS)-7-tert-butyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 130438371
8,8-difluoro-12-propan-2-yl-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 167172880
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
4-[1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192655
1-(oxetan-3-yl)-2-propyl-4-(trifluoromethyl)imidazole
CID 172585743
2-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]phenyl]propan-2-ol
CID 88868223
(1S,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptane
CID 144513339

Frequently Asked Questions

What is the IUPAC name of (11S)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
The IUPAC name of (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) is (11S)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene.
What is the SMILES notation for (11S)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
The canonical SMILES for (11S)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene is CC(C)(C)N1CCN2c3ncc(C(F)(F)F)nc3COC[C@@H]2C1.
What is the InChIKey of (11S)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
The InChIKey is ICIKBEKUCFKZGQ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21F3N4O/c1-14(2,3)21-4-5-22-10(7-21)8-23-9-11-13(22)19-6-12(20-11)15(16,17)18/h6,10H,4-5,7-9H2,1-3H3/t10-/m0/s1.
What are the key properties of (11S)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
(11S)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene has a molecular weight of 330.35 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene is sourced from PubChem (CID 171587678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).