12,12,14,14-tetramethyl-5-(trifluoromethyl)-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one

C18H16F3N3O2 — CID 118520286

IUPAC12,12,14,14-tetramethyl-5-(trifluoromethyl)-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one
SMILESCC1(C)OC(C)(C)c2c1c(=O)nc1c3ccc(C(F)(F)F)nc3ccn21
InChIInChI=1S/C18H16F3N3O2/c1-16(2)12-13(17(3,4)26-16)24-8-7-10-9(14(24)23-15(12)25)5-6-11(22-10)18(19,20)21/h5-8H,1-4H3
InChIKeyRCPPQCGRCLNXIF-UHFFFAOYSA-N
MW363.34 g/mol
LogP3.76
Rot. Bonds

About 12,12,14,14-tetramethyl-5-(trifluoromethyl)-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one

12,12,14,14-tetramethyl-5-(trifluoromethyl)-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one (PubChem CID 118520286) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is 12,12,14,14-tetramethyl-5-(trifluoromethyl)-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one.

Molecular Properties

Compound Name12,12,14,14-tetramethyl-5-(trifluoromethyl)-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one
PubChem CID118520286
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC Name12,12,14,14-tetramethyl-5-(trifluoromethyl)-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one
SMILESCC1(C)OC(C)(C)c2c1c(=O)nc1c3ccc(C(F)(F)F)nc3ccn21
InChIInChI=1S/C18H16F3N3O2/c1-16(2)12-13(17(3,4)26-16)24-8-7-10-9(14(24)23-15(12)25)5-6-11(22-10)18(19,20)21/h5-8H,1-4H3
InChIKeyRCPPQCGRCLNXIF-UHFFFAOYSA-N
XLogP3.76
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12,12,14,14-tetramethyl-5-(trifluoromethyl)-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12,14,14-tetramethyl-5-(trifluoromethyl)-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one?
The IUPAC name of 12,12,14,14-tetramethyl-5-(trifluoromethyl)-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one (CID 118520286) is 12,12,14,14-tetramethyl-5-(trifluoromethyl)-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one.
What is the SMILES notation for 12,12,14,14-tetramethyl-5-(trifluoromethyl)-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one?
The canonical SMILES for 12,12,14,14-tetramethyl-5-(trifluoromethyl)-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one is CC1(C)OC(C)(C)c2c1c(=O)nc1c3ccc(C(F)(F)F)nc3ccn21.
What is the InChIKey of 12,12,14,14-tetramethyl-5-(trifluoromethyl)-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one?
The InChIKey is RCPPQCGRCLNXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c1-16(2)12-13(17(3,4)26-16)24-8-7-10-9(14(24)23-15(12)25)5-6-11(22-10)18(19,20)21/h5-8H,1-4H3.
What are the key properties of 12,12,14,14-tetramethyl-5-(trifluoromethyl)-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one?
12,12,14,14-tetramethyl-5-(trifluoromethyl)-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one has a molecular weight of 363.34 g/mol, XLogP of 3.76, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,14,14-tetramethyl-5-(trifluoromethyl)-13-oxa-6,10,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,8,11(15)-hexaen-16-one is sourced from PubChem (CID 118520286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).