4-cyclobutyl-6,11-dimethyl-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

C17H21F3N6O — CID 170395060

IUPAC4-cyclobutyl-6,11-dimethyl-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(C2CCC2)c2c1OCCC(C)Nc1nc(ncc1C(F)(F)F)N2
InChIInChI=1S/C17H21F3N6O/c1-9-6-7-27-13-10(2)25-26(11-4-3-5-11)15(13)24-16-21-8-12(17(18,19)20)14(22-9)23-16/h8-9,11H,3-7H2,1-2H3,(H2,21,22,23,24)
InChIKeySVBYFBPWABMOHN-UHFFFAOYSA-N
MW382.39 g/mol
LogP4.05
Rot. Bonds1

About 4-cyclobutyl-6,11-dimethyl-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

4-cyclobutyl-6,11-dimethyl-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 170395060) has the molecular formula C17H21F3N6O and a molecular weight of 382.39 g/mol. Its IUPAC name is 4-cyclobutyl-6,11-dimethyl-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 Name4-cyclobutyl-6,11-dimethyl-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 CID170395060
Molecular FormulaC17H21F3N6O
Molecular Weight382.39 g/mol
Exact Mass382.17
IUPAC Name4-cyclobutyl-6,11-dimethyl-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(C2CCC2)c2c1OCCC(C)Nc1nc(ncc1C(F)(F)F)N2
InChIInChI=1S/C17H21F3N6O/c1-9-6-7-27-13-10(2)25-26(11-4-3-5-11)15(13)24-16-21-8-12(17(18,19)20)14(22-9)23-16/h8-9,11H,3-7H2,1-2H3,(H2,21,22,23,24)
InChIKeySVBYFBPWABMOHN-UHFFFAOYSA-N
XLogP4.05
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-cyclobutyl-6,11-dimethyl-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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Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-6,11-dimethyl-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 4-cyclobutyl-6,11-dimethyl-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 170395060) is 4-cyclobutyl-6,11-dimethyl-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 4-cyclobutyl-6,11-dimethyl-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 4-cyclobutyl-6,11-dimethyl-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(C2CCC2)c2c1OCCC(C)Nc1nc(ncc1C(F)(F)F)N2.
What is the InChIKey of 4-cyclobutyl-6,11-dimethyl-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 SVBYFBPWABMOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O/c1-9-6-7-27-13-10(2)25-26(11-4-3-5-11)15(13)24-16-21-8-12(17(18,19)20)14(22-9)23-16/h8-9,11H,3-7H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 4-cyclobutyl-6,11-dimethyl-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?
4-cyclobutyl-6,11-dimethyl-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 382.39 g/mol, XLogP of 4.05, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-6,11-dimethyl-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 170395060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).