5-[3-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one

C21H23N7O3 — CID 67352864

IUPAC5-[3-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one
SMILESCCNc1ncc2c(n1)N1CCCC1CN(c1cccc(-c3nn(C)c(=O)o3)c1)C2=O
InChIInChI=1S/C21H23N7O3/c1-3-22-20-23-11-16-17(24-20)27-9-5-8-15(27)12-28(19(16)29)14-7-4-6-13(10-14)18-25-26(2)21(30)31-18/h4,6-7,10-11,15H,3,5,8-9,12H2,1-2H3,(H,22,23,24)
InChIKeyWYQHNTZFXGIJPL-UHFFFAOYSA-N
MW421.46 g/mol
LogP1.89
Rot. Bonds4

About 5-[3-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one

5-[3-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one (PubChem CID 67352864) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 5-[3-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[3-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one
PubChem CID67352864
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name5-[3-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one
SMILESCCNc1ncc2c(n1)N1CCCC1CN(c1cccc(-c3nn(C)c(=O)o3)c1)C2=O
InChIInChI=1S/C21H23N7O3/c1-3-22-20-23-11-16-17(24-20)27-9-5-8-15(27)12-28(19(16)29)14-7-4-6-13(10-14)18-25-26(2)21(30)31-18/h4,6-7,10-11,15H,3,5,8-9,12H2,1-2H3,(H,22,23,24)
InChIKeyWYQHNTZFXGIJPL-UHFFFAOYSA-N
XLogP1.89
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[3-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[3-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one (CID 67352864) is 5-[3-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[3-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[3-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one is CCNc1ncc2c(n1)N1CCCC1CN(c1cccc(-c3nn(C)c(=O)o3)c1)C2=O.
What is the InChIKey of 5-[3-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one?
The InChIKey is WYQHNTZFXGIJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-3-22-20-23-11-16-17(24-20)27-9-5-8-15(27)12-28(19(16)29)14-7-4-6-13(10-14)18-25-26(2)21(30)31-18/h4,6-7,10-11,15H,3,5,8-9,12H2,1-2H3,(H,22,23,24).
What are the key properties of 5-[3-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one?
5-[3-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one has a molecular weight of 421.46 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 67352864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).