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

C12H15F3N4O — CID 170450572

IUPAC(11R)-13-methyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
SMILESCN1CCN2c3ncc(C(F)(F)F)nc3COC[C@H]2C1
InChIInChI=1S/C12H15F3N4O/c1-18-2-3-19-8(5-18)6-20-7-9-11(19)16-4-10(17-9)12(13,14)15/h4,8H,2-3,5-7H2,1H3/t8-/m1/s1
InChIKeyVYWXBGSDWCAKOI-MRVPVSSYSA-N
MW288.27 g/mol
LogP1.15
Rot. Bonds

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

(11R)-13-methyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene (PubChem CID 170450572) has the molecular formula C12H15F3N4O and a molecular weight of 288.27 g/mol. Its IUPAC name is (11R)-13-methyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene.

Molecular Properties

Compound Name(11R)-13-methyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
PubChem CID170450572
Molecular FormulaC12H15F3N4O
Molecular Weight288.27 g/mol
Exact Mass288.12
IUPAC Name(11R)-13-methyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
SMILESCN1CCN2c3ncc(C(F)(F)F)nc3COC[C@H]2C1
InChIInChI=1S/C12H15F3N4O/c1-18-2-3-19-8(5-18)6-20-7-9-11(19)16-4-10(17-9)12(13,14)15/h4,8H,2-3,5-7H2,1H3/t8-/m1/s1
InChIKeyVYWXBGSDWCAKOI-MRVPVSSYSA-N
XLogP1.15
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 ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(2S)-2-(trifluoromethyl)morpholin-4-yl]pyrazin-2-yl]methanol
CID 164642334
4-[5-Ethynyl-3-(trifluoromethyl)pyrazin-2-yl]morpholine
CID 141412648
13-Propan-2-yl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
CID 167173293
1-[6-(2,2,2-Trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbonitrile
CID 168974864
1-[5-Methyl-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidin-4-amine
CID 170000818
2-[2-(Ethoxymethyl)-6-methylpiperazin-1-yl]-5-(trifluoromethyl)pyrazine
CID 170259322
(11S)-13-methyl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
CID 170450545
(11R)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
CID 171587428
(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)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
CID 171587659
(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
(11S)-13-propan-2-yl-5-(trifluoromethyl)-8-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
CID 171587830

Frequently Asked Questions

What is the IUPAC name of (11R)-13-methyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
The IUPAC name of (11R)-13-methyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene (CID 170450572) is (11R)-13-methyl-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 (11R)-13-methyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
The canonical SMILES for (11R)-13-methyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene is CN1CCN2c3ncc(C(F)(F)F)nc3COC[C@H]2C1.
What is the InChIKey of (11R)-13-methyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
The InChIKey is VYWXBGSDWCAKOI-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15F3N4O/c1-18-2-3-19-8(5-18)6-20-7-9-11(19)16-4-10(17-9)12(13,14)15/h4,8H,2-3,5-7H2,1H3/t8-/m1/s1.
What are the key properties of (11R)-13-methyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
(11R)-13-methyl-5-(trifluoromethyl)-9-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 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-13-methyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene is sourced from PubChem (CID 170450572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).