2-[9-(methoxymethyl)-15-(trifluoromethoxy)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole

C18H13F3N6O3 — CID 135228259

IUPAC2-[9-(methoxymethyl)-15-(trifluoromethoxy)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole
SMILESCOCc1nnc2n1Cc1c(-c3ncco3)ncn1-c1ccc(OC(F)(F)F)cc1-2
InChIInChI=1S/C18H13F3N6O3/c1-28-8-14-24-25-16-11-6-10(30-18(19,20)21)2-3-12(11)27-9-23-15(13(27)7-26(14)16)17-22-4-5-29-17/h2-6,9H,7-8H2,1H3
InChIKeyHBILNKVCXFPGEH-UHFFFAOYSA-N
MW418.34 g/mol
LogP3.19
Rot. Bonds4

About 2-[9-(methoxymethyl)-15-(trifluoromethoxy)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole

2-[9-(methoxymethyl)-15-(trifluoromethoxy)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole (PubChem CID 135228259) has the molecular formula C18H13F3N6O3 and a molecular weight of 418.34 g/mol. Its IUPAC name is 2-[9-(methoxymethyl)-15-(trifluoromethoxy)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[9-(methoxymethyl)-15-(trifluoromethoxy)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole
PubChem CID135228259
Molecular FormulaC18H13F3N6O3
Molecular Weight418.34 g/mol
Exact Mass418.10
IUPAC Name2-[9-(methoxymethyl)-15-(trifluoromethoxy)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole
SMILESCOCc1nnc2n1Cc1c(-c3ncco3)ncn1-c1ccc(OC(F)(F)F)cc1-2
InChIInChI=1S/C18H13F3N6O3/c1-28-8-14-24-25-16-11-6-10(30-18(19,20)21)2-3-12(11)27-9-23-15(13(27)7-26(14)16)17-22-4-5-29-17/h2-6,9H,7-8H2,1H3
InChIKeyHBILNKVCXFPGEH-UHFFFAOYSA-N
XLogP3.19
TPSA93.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[9-(methoxymethyl)-15-(trifluoromethoxy)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(methoxymethyl)-15-(trifluoromethoxy)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole?
The IUPAC name of 2-[9-(methoxymethyl)-15-(trifluoromethoxy)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole (CID 135228259) is 2-[9-(methoxymethyl)-15-(trifluoromethoxy)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole.
What is the SMILES notation for 2-[9-(methoxymethyl)-15-(trifluoromethoxy)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole?
The canonical SMILES for 2-[9-(methoxymethyl)-15-(trifluoromethoxy)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole is COCc1nnc2n1Cc1c(-c3ncco3)ncn1-c1ccc(OC(F)(F)F)cc1-2.
What is the InChIKey of 2-[9-(methoxymethyl)-15-(trifluoromethoxy)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole?
The InChIKey is HBILNKVCXFPGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O3/c1-28-8-14-24-25-16-11-6-10(30-18(19,20)21)2-3-12(11)27-9-23-15(13(27)7-26(14)16)17-22-4-5-29-17/h2-6,9H,7-8H2,1H3.
What are the key properties of 2-[9-(methoxymethyl)-15-(trifluoromethoxy)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole?
2-[9-(methoxymethyl)-15-(trifluoromethoxy)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole has a molecular weight of 418.34 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(methoxymethyl)-15-(trifluoromethoxy)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole is sourced from PubChem (CID 135228259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).