(7S,8R)-8,11,13-trimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one

C13H18N4O4 — CID 10589869

IUPAC(7S,8R)-8,11,13-trimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one
SMILESCOc1nc(OC)c2c(n1)C(=O)N1CCC[C@H]1[C@@H](OC)N2
InChIInChI=1S/C13H18N4O4/c1-19-10-7-5-4-6-17(7)12(18)9-8(14-10)11(20-2)16-13(15-9)21-3/h7,10,14H,4-6H2,1-3H3/t7-,10+/m0/s1
InChIKeyCOGVZWUVYGBKSD-OIBJUYFYSA-N
MW294.31 g/mol
LogP0.50
Rot. Bonds3

About (7S,8R)-8,11,13-trimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one

(7S,8R)-8,11,13-trimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one (PubChem CID 10589869) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is (7S,8R)-8,11,13-trimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one.

Molecular Properties

Compound Name(7S,8R)-8,11,13-trimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one
PubChem CID10589869
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name(7S,8R)-8,11,13-trimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one
SMILESCOc1nc(OC)c2c(n1)C(=O)N1CCC[C@H]1[C@@H](OC)N2
InChIInChI=1S/C13H18N4O4/c1-19-10-7-5-4-6-17(7)12(18)9-8(14-10)11(20-2)16-13(15-9)21-3/h7,10,14H,4-6H2,1-3H3/t7-,10+/m0/s1
InChIKeyCOGVZWUVYGBKSD-OIBJUYFYSA-N
XLogP0.50
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S,8R)-8,11,13-trimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one?
The IUPAC name of (7S,8R)-8,11,13-trimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one (CID 10589869) is (7S,8R)-8,11,13-trimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one.
What is the SMILES notation for (7S,8R)-8,11,13-trimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one?
The canonical SMILES for (7S,8R)-8,11,13-trimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one is COc1nc(OC)c2c(n1)C(=O)N1CCC[C@H]1[C@@H](OC)N2.
What is the InChIKey of (7S,8R)-8,11,13-trimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one?
The InChIKey is COGVZWUVYGBKSD-OIBJUYFYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-19-10-7-5-4-6-17(7)12(18)9-8(14-10)11(20-2)16-13(15-9)21-3/h7,10,14H,4-6H2,1-3H3/t7-,10+/m0/s1.
What are the key properties of (7S,8R)-8,11,13-trimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one?
(7S,8R)-8,11,13-trimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one has a molecular weight of 294.31 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R)-8,11,13-trimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one is sourced from PubChem (CID 10589869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).