4-methyl-5-(oxolan-3-yl)-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene

C16H19F3N6O2 — CID 137418528

IUPAC4-methyl-5-(oxolan-3-yl)-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
SMILESCc1c2c(nn1C1CCOC1)OCCCNc1nc(ncc1C(F)(F)F)N2
InChIInChI=1S/C16H19F3N6O2/c1-9-12-14(24-25(9)10-3-6-26-8-10)27-5-2-4-20-13-11(16(17,18)19)7-21-15(22-12)23-13/h7,10H,2-6,8H2,1H3,(H2,20,21,22,23)
InChIKeyMDSGUDCHJMCPGK-UHFFFAOYSA-N
MW384.36 g/mol
LogP2.90
Rot. Bonds1

About 4-methyl-5-(oxolan-3-yl)-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene

4-methyl-5-(oxolan-3-yl)-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene (PubChem CID 137418528) has the molecular formula C16H19F3N6O2 and a molecular weight of 384.36 g/mol. Its IUPAC name is 4-methyl-5-(oxolan-3-yl)-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene.

Molecular Properties

Compound Name4-methyl-5-(oxolan-3-yl)-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
PubChem CID137418528
Molecular FormulaC16H19F3N6O2
Molecular Weight384.36 g/mol
Exact Mass384.15
IUPAC Name4-methyl-5-(oxolan-3-yl)-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
SMILESCc1c2c(nn1C1CCOC1)OCCCNc1nc(ncc1C(F)(F)F)N2
InChIInChI=1S/C16H19F3N6O2/c1-9-12-14(24-25(9)10-3-6-26-8-10)27-5-2-4-20-13-11(16(17,18)19)7-21-15(22-12)23-13/h7,10H,2-6,8H2,1H3,(H2,20,21,22,23)
InChIKeyMDSGUDCHJMCPGK-UHFFFAOYSA-N
XLogP2.90
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-methyl-5-(oxolan-3-yl)-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(oxolan-3-yl)-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
The IUPAC name of 4-methyl-5-(oxolan-3-yl)-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene (CID 137418528) is 4-methyl-5-(oxolan-3-yl)-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene.
What is the SMILES notation for 4-methyl-5-(oxolan-3-yl)-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
The canonical SMILES for 4-methyl-5-(oxolan-3-yl)-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene is Cc1c2c(nn1C1CCOC1)OCCCNc1nc(ncc1C(F)(F)F)N2.
What is the InChIKey of 4-methyl-5-(oxolan-3-yl)-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
The InChIKey is MDSGUDCHJMCPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O2/c1-9-12-14(24-25(9)10-3-6-26-8-10)27-5-2-4-20-13-11(16(17,18)19)7-21-15(22-12)23-13/h7,10H,2-6,8H2,1H3,(H2,20,21,22,23).
What are the key properties of 4-methyl-5-(oxolan-3-yl)-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
4-methyl-5-(oxolan-3-yl)-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene has a molecular weight of 384.36 g/mol, XLogP of 2.90, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(oxolan-3-yl)-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene is sourced from PubChem (CID 137418528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).