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

C18H13F3N6O2 — CID 67549452

IUPAC5-[[5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl]methyl]-1,2-oxazole
SMILESCc1ncn2c1Cn1nc(Cc3ccno3)nc1-c1cc(OC(F)(F)F)ccc1-2
InChIInChI=1S/C18H13F3N6O2/c1-10-15-8-27-17(24-16(25-27)7-12-4-5-23-29-12)13-6-11(28-18(19,20)21)2-3-14(13)26(15)9-22-10/h2-6,9H,7-8H2,1H3
InChIKeyMKBHHHGDDLLXKN-UHFFFAOYSA-N
MW402.34 g/mol
LogP3.28
Rot. Bonds3

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

5-[[5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl]methyl]-1,2-oxazole (PubChem CID 67549452) has the molecular formula C18H13F3N6O2 and a molecular weight of 402.34 g/mol. Its IUPAC name is 5-[[5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[[5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl]methyl]-1,2-oxazole
PubChem CID67549452
Molecular FormulaC18H13F3N6O2
Molecular Weight402.34 g/mol
Exact Mass402.11
IUPAC Name5-[[5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl]methyl]-1,2-oxazole
SMILESCc1ncn2c1Cn1nc(Cc3ccno3)nc1-c1cc(OC(F)(F)F)ccc1-2
InChIInChI=1S/C18H13F3N6O2/c1-10-15-8-27-17(24-16(25-27)7-12-4-5-23-29-12)13-6-11(28-18(19,20)21)2-3-14(13)26(15)9-22-10/h2-6,9H,7-8H2,1H3
InChIKeyMKBHHHGDDLLXKN-UHFFFAOYSA-N
XLogP3.28
TPSA83.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl]methyl]-1,2-oxazole?
The IUPAC name of 5-[[5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl]methyl]-1,2-oxazole (CID 67549452) is 5-[[5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 5-[[5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl]methyl]-1,2-oxazole?
The canonical SMILES for 5-[[5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl]methyl]-1,2-oxazole is Cc1ncn2c1Cn1nc(Cc3ccno3)nc1-c1cc(OC(F)(F)F)ccc1-2.
What is the InChIKey of 5-[[5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl]methyl]-1,2-oxazole?
The InChIKey is MKBHHHGDDLLXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O2/c1-10-15-8-27-17(24-16(25-27)7-12-4-5-23-29-12)13-6-11(28-18(19,20)21)2-3-14(13)26(15)9-22-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 5-[[5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl]methyl]-1,2-oxazole?
5-[[5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl]methyl]-1,2-oxazole has a molecular weight of 402.34 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 67549452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).