[(4R,6R)-7-oxo-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-4-yl] propanoate

C14H17N3O3 — CID 155953603

IUPAC[(4R,6R)-7-oxo-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-4-yl] propanoate
SMILESCCC(=O)O[C@@H]1C[C@@H]2C(=O)NCc3cccnc3N2C1
InChIInChI=1S/C14H17N3O3/c1-2-12(18)20-10-6-11-14(19)16-7-9-4-3-5-15-13(9)17(11)8-10/h3-5,10-11H,2,6-8H2,1H3,(H,16,19)/t10-,11-/m1/s1
InChIKeyVTXNFODKQXRBMI-GHMZBOCLSA-N
MW275.31 g/mol
LogP0.61
Rot. Bonds2

About [(4R,6R)-7-oxo-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-4-yl] propanoate

[(4R,6R)-7-oxo-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-4-yl] propanoate (PubChem CID 155953603) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is [(4R,6R)-7-oxo-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-4-yl] propanoate.

Molecular Properties

Compound Name[(4R,6R)-7-oxo-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-4-yl] propanoate
PubChem CID155953603
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name[(4R,6R)-7-oxo-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-4-yl] propanoate
SMILESCCC(=O)O[C@@H]1C[C@@H]2C(=O)NCc3cccnc3N2C1
InChIInChI=1S/C14H17N3O3/c1-2-12(18)20-10-6-11-14(19)16-7-9-4-3-5-15-13(9)17(11)8-10/h3-5,10-11H,2,6-8H2,1H3,(H,16,19)/t10-,11-/m1/s1
InChIKeyVTXNFODKQXRBMI-GHMZBOCLSA-N
XLogP0.61
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4R,6R)-7-oxo-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-4-yl] propanoate?
The IUPAC name of [(4R,6R)-7-oxo-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-4-yl] propanoate (CID 155953603) is [(4R,6R)-7-oxo-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-4-yl] propanoate.
What is the SMILES notation for [(4R,6R)-7-oxo-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-4-yl] propanoate?
The canonical SMILES for [(4R,6R)-7-oxo-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-4-yl] propanoate is CCC(=O)O[C@@H]1C[C@@H]2C(=O)NCc3cccnc3N2C1.
What is the InChIKey of [(4R,6R)-7-oxo-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-4-yl] propanoate?
The InChIKey is VTXNFODKQXRBMI-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-2-12(18)20-10-6-11-14(19)16-7-9-4-3-5-15-13(9)17(11)8-10/h3-5,10-11H,2,6-8H2,1H3,(H,16,19)/t10-,11-/m1/s1.
What are the key properties of [(4R,6R)-7-oxo-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-4-yl] propanoate?
[(4R,6R)-7-oxo-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-4-yl] propanoate has a molecular weight of 275.31 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6R)-7-oxo-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-4-yl] propanoate is sourced from PubChem (CID 155953603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).