1-ethyl-3-[17-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-(trifluoromethyl)-2,3,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaen-9-yl]urea

C19H13F3N8O3 — CID 68660504

IUPAC1-ethyl-3-[17-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-(trifluoromethyl)-2,3,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaen-9-yl]urea
SMILESCCNC(=O)Nc1cc2c(cn1)c1cncc(-c3n[nH]c(=O)o3)c1n1nc(C(F)(F)F)cc21
InChIInChI=1S/C19H13F3N8O3/c1-2-24-17(31)26-14-3-8-9(7-25-14)10-5-23-6-11(16-27-28-18(32)33-16)15(10)30-12(8)4-13(29-30)19(20,21)22/h3-7H,2H2,1H3,(H,28,32)(H2,24,25,26,31)
InChIKeyQSLBPARQTZFHIV-UHFFFAOYSA-N
MW458.36 g/mol
LogP2.93
Rot. Bonds3

About 1-ethyl-3-[17-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-(trifluoromethyl)-2,3,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaen-9-yl]urea

1-ethyl-3-[17-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-(trifluoromethyl)-2,3,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaen-9-yl]urea (PubChem CID 68660504) has the molecular formula C19H13F3N8O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is 1-ethyl-3-[17-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-(trifluoromethyl)-2,3,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaen-9-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[17-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-(trifluoromethyl)-2,3,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaen-9-yl]urea
PubChem CID68660504
Molecular FormulaC19H13F3N8O3
Molecular Weight458.36 g/mol
Exact Mass458.11
IUPAC Name1-ethyl-3-[17-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-(trifluoromethyl)-2,3,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaen-9-yl]urea
SMILESCCNC(=O)Nc1cc2c(cn1)c1cncc(-c3n[nH]c(=O)o3)c1n1nc(C(F)(F)F)cc21
InChIInChI=1S/C19H13F3N8O3/c1-2-24-17(31)26-14-3-8-9(7-25-14)10-5-23-6-11(16-27-28-18(32)33-16)15(10)30-12(8)4-13(29-30)19(20,21)22/h3-7H,2H2,1H3,(H,28,32)(H2,24,25,26,31)
InChIKeyQSLBPARQTZFHIV-UHFFFAOYSA-N
XLogP2.93
TPSA143.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[17-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-(trifluoromethyl)-2,3,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaen-9-yl]urea?
The IUPAC name of 1-ethyl-3-[17-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-(trifluoromethyl)-2,3,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaen-9-yl]urea (CID 68660504) is 1-ethyl-3-[17-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-(trifluoromethyl)-2,3,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaen-9-yl]urea.
What is the SMILES notation for 1-ethyl-3-[17-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-(trifluoromethyl)-2,3,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaen-9-yl]urea?
The canonical SMILES for 1-ethyl-3-[17-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-(trifluoromethyl)-2,3,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaen-9-yl]urea is CCNC(=O)Nc1cc2c(cn1)c1cncc(-c3n[nH]c(=O)o3)c1n1nc(C(F)(F)F)cc21.
What is the InChIKey of 1-ethyl-3-[17-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-(trifluoromethyl)-2,3,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaen-9-yl]urea?
The InChIKey is QSLBPARQTZFHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N8O3/c1-2-24-17(31)26-14-3-8-9(7-25-14)10-5-23-6-11(16-27-28-18(32)33-16)15(10)30-12(8)4-13(29-30)19(20,21)22/h3-7H,2H2,1H3,(H,28,32)(H2,24,25,26,31).
What are the key properties of 1-ethyl-3-[17-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-(trifluoromethyl)-2,3,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaen-9-yl]urea?
1-ethyl-3-[17-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-(trifluoromethyl)-2,3,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaen-9-yl]urea has a molecular weight of 458.36 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[17-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-(trifluoromethyl)-2,3,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaen-9-yl]urea is sourced from PubChem (CID 68660504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).