4,6-dimethyl-14-(trifluoromethyl)spiro[8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaene-10,1'-cyclopropane]

C15H17F3N6O — CID 170395005

IUPAC4,6-dimethyl-14-(trifluoromethyl)spiro[8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaene-10,1'-cyclopropane]
SMILESCc1nn(C)c2c1OCC1(CC1)CNc1nc(ncc1C(F)(F)F)N2
InChIInChI=1S/C15H17F3N6O/c1-8-10-12(24(2)23-8)22-13-19-5-9(15(16,17)18)11(21-13)20-6-14(3-4-14)7-25-10/h5H,3-4,6-7H2,1-2H3,(H2,19,20,21,22)
InChIKeyGLYDLCMSASVTPY-UHFFFAOYSA-N
MW354.34 g/mol
LogP2.87
Rot. Bonds

About 4,6-dimethyl-14-(trifluoromethyl)spiro[8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaene-10,1'-cyclopropane]

4,6-dimethyl-14-(trifluoromethyl)spiro[8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaene-10,1'-cyclopropane] (PubChem CID 170395005) has the molecular formula C15H17F3N6O and a molecular weight of 354.34 g/mol. Its IUPAC name is 4,6-dimethyl-14-(trifluoromethyl)spiro[8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaene-10,1'-cyclopropane].

Molecular Properties

Compound Name4,6-dimethyl-14-(trifluoromethyl)spiro[8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaene-10,1'-cyclopropane]
PubChem CID170395005
Molecular FormulaC15H17F3N6O
Molecular Weight354.34 g/mol
Exact Mass354.14
IUPAC Name4,6-dimethyl-14-(trifluoromethyl)spiro[8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaene-10,1'-cyclopropane]
SMILESCc1nn(C)c2c1OCC1(CC1)CNc1nc(ncc1C(F)(F)F)N2
InChIInChI=1S/C15H17F3N6O/c1-8-10-12(24(2)23-8)22-13-19-5-9(15(16,17)18)11(21-13)20-6-14(3-4-14)7-25-10/h5H,3-4,6-7H2,1-2H3,(H2,19,20,21,22)
InChIKeyGLYDLCMSASVTPY-UHFFFAOYSA-N
XLogP2.87
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4,6-dimethyl-14-(trifluoromethyl)spiro[8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaene-10,1'-cyclopropane] with MolForge

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Related Compounds

(3aR,15aR)-or (3aS,15aS)-11-cyclobutyl-13-methyl-6-(trifluoromethyl)-2,3,3a,4,10,11,15,15a-octahydro-5,9-(azeno)furo[3,2-k]pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine
CID 170591799
(10S,14S)-4-cyclopropyl-6-methyl-17-(trifluoromethyl)-8,12-dioxa-2,4,5,15,19,20-hexazatetracyclo[14.3.1.03,7.010,14]icosa-1(19),3(7),5,16(20),17-pentaene
CID 170396359
1''-ethyl-3''-methyl-8''-(trifluoromethyl)-1'',4'',10'',11''-tetrahydro-13''H-spiro[cyclopropane-1,12''-[5,9](azeno)pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecine]
CID 170394630
1'',3''-dimethyl-8''-(trifluoromethyl)-1'',4'',10'',11''-tetrahydro-13''H-spiro[cyclopropane-1,12''-[5,9](azeno)pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecine]
CID 170394888
(11S)-4,6,11-trimethyl-14-(trifluoromethyl)-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaene
CID 170394917
(11R)-4,6,11-trimethyl-14-(trifluoromethyl)-8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaene
CID 170394918
(R)-or (S)-1-cyclobutyl-3,7-dimethyl-10-(trifluoromethyl)-1,5,6,7,8,14-hexahydro-9,13-(azeno)pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine
CID 170395060
(R)-or (S)-1-isopropyl-3,7-dimethyl-10-(trifluoromethyl)-1,5,6,7,8,14-hexahydro-9,13-(azeno)pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine
CID 170395061
(10aR,12aS)-or (10aS,12aR)-1,3-dimethyl-8-(trifluoromethyl)-3,4,10,10a,11,12,12a,13-octahydro-5,9-(azeno)cyclobuta[k]pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine
CID 170395063
(R)-or (S)-1'',3'',7''-trimethyl-10''-(trifluoromethyl)-1'',7'',8'',14''-tetrahydro-5''H-spiro[cyclopropane-1,6''-[9,13](azeno)pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine]
CID 170395143
CID 170395145
CID 170395145
(R)-or (S)-3-cyclopropyl-1,7-dimethyl-10-(trifluoromethyl)-1,5,6,7,8,14-hexahydro-9,13-(azeno)pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine
CID 170395146

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-14-(trifluoromethyl)spiro[8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaene-10,1'-cyclopropane]?
The IUPAC name of 4,6-dimethyl-14-(trifluoromethyl)spiro[8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaene-10,1'-cyclopropane] (CID 170395005) is 4,6-dimethyl-14-(trifluoromethyl)spiro[8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaene-10,1'-cyclopropane].
What is the SMILES notation for 4,6-dimethyl-14-(trifluoromethyl)spiro[8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaene-10,1'-cyclopropane]?
The canonical SMILES for 4,6-dimethyl-14-(trifluoromethyl)spiro[8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaene-10,1'-cyclopropane] is Cc1nn(C)c2c1OCC1(CC1)CNc1nc(ncc1C(F)(F)F)N2.
What is the InChIKey of 4,6-dimethyl-14-(trifluoromethyl)spiro[8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaene-10,1'-cyclopropane]?
The InChIKey is GLYDLCMSASVTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O/c1-8-10-12(24(2)23-8)22-13-19-5-9(15(16,17)18)11(21-13)20-6-14(3-4-14)7-25-10/h5H,3-4,6-7H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 4,6-dimethyl-14-(trifluoromethyl)spiro[8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaene-10,1'-cyclopropane]?
4,6-dimethyl-14-(trifluoromethyl)spiro[8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaene-10,1'-cyclopropane] has a molecular weight of 354.34 g/mol, XLogP of 2.87, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-14-(trifluoromethyl)spiro[8-oxa-2,4,5,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),5,13(17),14-pentaene-10,1'-cyclopropane] is sourced from PubChem (CID 170395005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).