3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

C17H18N4O2 — CID 102537319

IUPAC3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
SMILESCc1noc(CNCc2cc3cccc4c3n(c2=O)CCC4)n1
InChIInChI=1S/C17H18N4O2/c1-11-19-15(23-20-11)10-18-9-14-8-13-5-2-4-12-6-3-7-21(16(12)13)17(14)22/h2,4-5,8,18H,3,6-7,9-10H2,1H3
InChIKeySTMLPGYKXLIWER-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.93
Rot. Bonds4

About 3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (PubChem CID 102537319) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

Molecular Properties

Compound Name3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
PubChem CID102537319
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
SMILESCc1noc(CNCc2cc3cccc4c3n(c2=O)CCC4)n1
InChIInChI=1S/C17H18N4O2/c1-11-19-15(23-20-11)10-18-9-14-8-13-5-2-4-12-6-3-7-21(16(12)13)17(14)22/h2,4-5,8,18H,3,6-7,9-10H2,1H3
InChIKeySTMLPGYKXLIWER-UHFFFAOYSA-N
XLogP1.93
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The IUPAC name of 3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (CID 102537319) is 3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.
What is the SMILES notation for 3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The canonical SMILES for 3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is Cc1noc(CNCc2cc3cccc4c3n(c2=O)CCC4)n1.
What is the InChIKey of 3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The InChIKey is STMLPGYKXLIWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-11-19-15(23-20-11)10-18-9-14-8-13-5-2-4-12-6-3-7-21(16(12)13)17(14)22/h2,4-5,8,18H,3,6-7,9-10H2,1H3.
What are the key properties of 3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one has a molecular weight of 310.36 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is sourced from PubChem (CID 102537319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).