(11S)-13-methyl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene

C12H15F3N4O — CID 170450545

IUPAC(11S)-13-methyl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
SMILESCN1CCN2c3ncc(C(F)(F)F)nc3OCC[C@H]2C1
InChIInChI=1S/C12H15F3N4O/c1-18-3-4-19-8(7-18)2-5-20-11-10(19)16-6-9(17-11)12(13,14)15/h6,8H,2-5,7H2,1H3/t8-/m0/s1
InChIKeySLHUIZVYCBZBKU-QMMMGPOBSA-N
MW288.27 g/mol
LogP1.40
Rot. Bonds

About (11S)-13-methyl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene

(11S)-13-methyl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene (PubChem CID 170450545) has the molecular formula C12H15F3N4O and a molecular weight of 288.27 g/mol. Its IUPAC name is (11S)-13-methyl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene.

Molecular Properties

Compound Name(11S)-13-methyl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
PubChem CID170450545
Molecular FormulaC12H15F3N4O
Molecular Weight288.27 g/mol
Exact Mass288.12
IUPAC Name(11S)-13-methyl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
SMILESCN1CCN2c3ncc(C(F)(F)F)nc3OCC[C@H]2C1
InChIInChI=1S/C12H15F3N4O/c1-18-3-4-19-8(7-18)2-5-20-11-10(19)16-6-9(17-11)12(13,14)15/h6,8H,2-5,7H2,1H3/t8-/m0/s1
InChIKeySLHUIZVYCBZBKU-QMMMGPOBSA-N
XLogP1.40
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (11S)-13-methyl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
The IUPAC name of (11S)-13-methyl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene (CID 170450545) is (11S)-13-methyl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene.
What is the SMILES notation for (11S)-13-methyl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
The canonical SMILES for (11S)-13-methyl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene is CN1CCN2c3ncc(C(F)(F)F)nc3OCC[C@H]2C1.
What is the InChIKey of (11S)-13-methyl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
The InChIKey is SLHUIZVYCBZBKU-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15F3N4O/c1-18-3-4-19-8(7-18)2-5-20-11-10(19)16-6-9(17-11)12(13,14)15/h6,8H,2-5,7H2,1H3/t8-/m0/s1.
What are the key properties of (11S)-13-methyl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
(11S)-13-methyl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene has a molecular weight of 288.27 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-13-methyl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene is sourced from PubChem (CID 170450545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).