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

C12H16N4O4 — CID 10612747

IUPAC(7S,8R)-8-hydroxy-11,13-dimethoxy-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](O)N2
InChIInChI=1S/C12H16N4O4/c1-19-10-7-8(14-12(15-10)20-2)11(18)16-5-3-4-6(16)9(17)13-7/h6,9,13,17H,3-5H2,1-2H3/t6-,9+/m0/s1
InChIKeyXZFQSRFZOVPZFR-IMTBSYHQSA-N
MW280.28 g/mol
LogP-0.16
Rot. Bonds2

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

(7S,8R)-8-hydroxy-11,13-dimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one (PubChem CID 10612747) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is (7S,8R)-8-hydroxy-11,13-dimethoxy-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-hydroxy-11,13-dimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one
PubChem CID10612747
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name(7S,8R)-8-hydroxy-11,13-dimethoxy-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](O)N2
InChIInChI=1S/C12H16N4O4/c1-19-10-7-8(14-12(15-10)20-2)11(18)16-5-3-4-6(16)9(17)13-7/h6,9,13,17H,3-5H2,1-2H3/t6-,9+/m0/s1
InChIKeyXZFQSRFZOVPZFR-IMTBSYHQSA-N
XLogP-0.16
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (7S,8R)-8-hydroxy-11,13-dimethoxy-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-hydroxy-11,13-dimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one (CID 10612747) is (7S,8R)-8-hydroxy-11,13-dimethoxy-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-hydroxy-11,13-dimethoxy-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-hydroxy-11,13-dimethoxy-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](O)N2.
What is the InChIKey of (7S,8R)-8-hydroxy-11,13-dimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one?
The InChIKey is XZFQSRFZOVPZFR-IMTBSYHQSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-19-10-7-8(14-12(15-10)20-2)11(18)16-5-3-4-6(16)9(17)13-7/h6,9,13,17H,3-5H2,1-2H3/t6-,9+/m0/s1.
What are the key properties of (7S,8R)-8-hydroxy-11,13-dimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one?
(7S,8R)-8-hydroxy-11,13-dimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one has a molecular weight of 280.28 g/mol, XLogP of -0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R)-8-hydroxy-11,13-dimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one is sourced from PubChem (CID 10612747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).