(3R,8S)-2,4-dioxa-11-azatricyclo[8.4.0.03,8]tetradeca-1(10),11,13-triene

C11H13NO2 — CID 124585752

IUPAC(3R,8S)-2,4-dioxa-11-azatricyclo[8.4.0.03,8]tetradeca-1(10),11,13-triene
SMILESc1cnc2c(c1)O[C@H]1OCCC[C@H]1C2
InChIInChI=1S/C11H13NO2/c1-4-10-9(12-5-1)7-8-3-2-6-13-11(8)14-10/h1,4-5,8,11H,2-3,6-7H2/t8-,11+/m0/s1
InChIKeySOMDGRKKDHBNQI-GZMMTYOYSA-N
MW191.23 g/mol
LogP1.77
Rot. Bonds

About (3R,8S)-2,4-dioxa-11-azatricyclo[8.4.0.03,8]tetradeca-1(10),11,13-triene

(3R,8S)-2,4-dioxa-11-azatricyclo[8.4.0.03,8]tetradeca-1(10),11,13-triene (PubChem CID 124585752) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (3R,8S)-2,4-dioxa-11-azatricyclo[8.4.0.03,8]tetradeca-1(10),11,13-triene.

Molecular Properties

Compound Name(3R,8S)-2,4-dioxa-11-azatricyclo[8.4.0.03,8]tetradeca-1(10),11,13-triene
PubChem CID124585752
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name(3R,8S)-2,4-dioxa-11-azatricyclo[8.4.0.03,8]tetradeca-1(10),11,13-triene
SMILESc1cnc2c(c1)O[C@H]1OCCC[C@H]1C2
InChIInChI=1S/C11H13NO2/c1-4-10-9(12-5-1)7-8-3-2-6-13-11(8)14-10/h1,4-5,8,11H,2-3,6-7H2/t8-,11+/m0/s1
InChIKeySOMDGRKKDHBNQI-GZMMTYOYSA-N
XLogP1.77
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,8S)-2,4-dioxa-11-azatricyclo[8.4.0.03,8]tetradeca-1(10),11,13-triene?
The IUPAC name of (3R,8S)-2,4-dioxa-11-azatricyclo[8.4.0.03,8]tetradeca-1(10),11,13-triene (CID 124585752) is (3R,8S)-2,4-dioxa-11-azatricyclo[8.4.0.03,8]tetradeca-1(10),11,13-triene.
What is the SMILES notation for (3R,8S)-2,4-dioxa-11-azatricyclo[8.4.0.03,8]tetradeca-1(10),11,13-triene?
The canonical SMILES for (3R,8S)-2,4-dioxa-11-azatricyclo[8.4.0.03,8]tetradeca-1(10),11,13-triene is c1cnc2c(c1)O[C@H]1OCCC[C@H]1C2.
What is the InChIKey of (3R,8S)-2,4-dioxa-11-azatricyclo[8.4.0.03,8]tetradeca-1(10),11,13-triene?
The InChIKey is SOMDGRKKDHBNQI-GZMMTYOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-4-10-9(12-5-1)7-8-3-2-6-13-11(8)14-10/h1,4-5,8,11H,2-3,6-7H2/t8-,11+/m0/s1.
What are the key properties of (3R,8S)-2,4-dioxa-11-azatricyclo[8.4.0.03,8]tetradeca-1(10),11,13-triene?
(3R,8S)-2,4-dioxa-11-azatricyclo[8.4.0.03,8]tetradeca-1(10),11,13-triene has a molecular weight of 191.23 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S)-2,4-dioxa-11-azatricyclo[8.4.0.03,8]tetradeca-1(10),11,13-triene is sourced from PubChem (CID 124585752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).