6,11-dimethyl-4-propan-2-yl-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

C16H21F3N6O — CID 170395061

IUPAC6,11-dimethyl-4-propan-2-yl-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
SMILESCc1nn(C(C)C)c2c1OCCC(C)Nc1nc(ncc1C(F)(F)F)N2
InChIInChI=1S/C16H21F3N6O/c1-8(2)25-14-12(10(4)24-25)26-6-5-9(3)21-13-11(16(17,18)19)7-20-15(22-13)23-14/h7-9H,5-6H2,1-4H3,(H2,20,21,22,23)
InChIKeyIFVVHDDMAROXIU-UHFFFAOYSA-N
MW370.38 g/mol
LogP3.91
Rot. Bonds1

About 6,11-dimethyl-4-propan-2-yl-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

6,11-dimethyl-4-propan-2-yl-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 (PubChem CID 170395061) has the molecular formula C16H21F3N6O and a molecular weight of 370.38 g/mol. Its IUPAC name is 6,11-dimethyl-4-propan-2-yl-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.

Molecular Properties

Compound Name6,11-dimethyl-4-propan-2-yl-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
PubChem CID170395061
Molecular FormulaC16H21F3N6O
Molecular Weight370.38 g/mol
Exact Mass370.17
IUPAC Name6,11-dimethyl-4-propan-2-yl-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
SMILESCc1nn(C(C)C)c2c1OCCC(C)Nc1nc(ncc1C(F)(F)F)N2
InChIInChI=1S/C16H21F3N6O/c1-8(2)25-14-12(10(4)24-25)26-6-5-9(3)21-13-11(16(17,18)19)7-20-15(22-13)23-14/h7-9H,5-6H2,1-4H3,(H2,20,21,22,23)
InChIKeyIFVVHDDMAROXIU-UHFFFAOYSA-N
XLogP3.91
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6,11-dimethyl-4-propan-2-yl-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 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
(R)-1,3,11-trimethyl-8-(trifluoromethyl)-1,4,10,11,12,13-hexahydro-5,9-(azeno)pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecine
CID 170394631
(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
1'',3''-dimethyl-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 170395005
(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
(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
(10aS,13aR)-or (10aR,13aS)-1,3-dimethyl-8-(trifluoromethyl)-3,4,10a,11,13a,14-hexahydro-10H,13H-5,9-(azeno)furo[3,4-k]pyrazolo[4,3-b][1]oxa[4,6,10]triazacyclotridecine
CID 170395226

Frequently Asked Questions

What is the IUPAC name of 6,11-dimethyl-4-propan-2-yl-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?
The IUPAC name of 6,11-dimethyl-4-propan-2-yl-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 170395061) is 6,11-dimethyl-4-propan-2-yl-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.
What is the SMILES notation for 6,11-dimethyl-4-propan-2-yl-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?
The canonical SMILES for 6,11-dimethyl-4-propan-2-yl-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 is Cc1nn(C(C)C)c2c1OCCC(C)Nc1nc(ncc1C(F)(F)F)N2.
What is the InChIKey of 6,11-dimethyl-4-propan-2-yl-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?
The InChIKey is IFVVHDDMAROXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O/c1-8(2)25-14-12(10(4)24-25)26-6-5-9(3)21-13-11(16(17,18)19)7-20-15(22-13)23-14/h7-9H,5-6H2,1-4H3,(H2,20,21,22,23).
What are the key properties of 6,11-dimethyl-4-propan-2-yl-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?
6,11-dimethyl-4-propan-2-yl-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 has a molecular weight of 370.38 g/mol, XLogP of 3.91, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-dimethyl-4-propan-2-yl-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 is sourced from PubChem (CID 170395061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).