(8aS,12aR)-1,2,3,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[e][1,4,8]oxadiazecin-8-one

C11H20N2O2 — CID 110201021

IUPAC(8aS,12aR)-1,2,3,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[e][1,4,8]oxadiazecin-8-one
SMILESO=C1NCCOCCN[C@@H]2CCCC[C@H]12
InChIInChI=1S/C11H20N2O2/c14-11-9-3-1-2-4-10(9)12-5-7-15-8-6-13-11/h9-10,12H,1-8H2,(H,13,14)/t9-,10+/m0/s1
InChIKeyAOXMLEZFULQGSD-VHSXEESVSA-N
MW212.29 g/mol
LogP0.28
Rot. Bonds

About (8aS,12aR)-1,2,3,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[e][1,4,8]oxadiazecin-8-one

(8aS,12aR)-1,2,3,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[e][1,4,8]oxadiazecin-8-one (PubChem CID 110201021) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is (8aS,12aR)-1,2,3,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[e][1,4,8]oxadiazecin-8-one.

Molecular Properties

Compound Name(8aS,12aR)-1,2,3,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[e][1,4,8]oxadiazecin-8-one
PubChem CID110201021
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name(8aS,12aR)-1,2,3,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[e][1,4,8]oxadiazecin-8-one
SMILESO=C1NCCOCCN[C@@H]2CCCC[C@H]12
InChIInChI=1S/C11H20N2O2/c14-11-9-3-1-2-4-10(9)12-5-7-15-8-6-13-11/h9-10,12H,1-8H2,(H,13,14)/t9-,10+/m0/s1
InChIKeyAOXMLEZFULQGSD-VHSXEESVSA-N
XLogP0.28
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8aS,12aR)-1,2,3,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[e][1,4,8]oxadiazecin-8-one?
The IUPAC name of (8aS,12aR)-1,2,3,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[e][1,4,8]oxadiazecin-8-one (CID 110201021) is (8aS,12aR)-1,2,3,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[e][1,4,8]oxadiazecin-8-one.
What is the SMILES notation for (8aS,12aR)-1,2,3,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[e][1,4,8]oxadiazecin-8-one?
The canonical SMILES for (8aS,12aR)-1,2,3,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[e][1,4,8]oxadiazecin-8-one is O=C1NCCOCCN[C@@H]2CCCC[C@H]12.
What is the InChIKey of (8aS,12aR)-1,2,3,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[e][1,4,8]oxadiazecin-8-one?
The InChIKey is AOXMLEZFULQGSD-VHSXEESVSA-N. The full InChI is InChI=1S/C11H20N2O2/c14-11-9-3-1-2-4-10(9)12-5-7-15-8-6-13-11/h9-10,12H,1-8H2,(H,13,14)/t9-,10+/m0/s1.
What are the key properties of (8aS,12aR)-1,2,3,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[e][1,4,8]oxadiazecin-8-one?
(8aS,12aR)-1,2,3,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[e][1,4,8]oxadiazecin-8-one has a molecular weight of 212.29 g/mol, XLogP of 0.28, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,12aR)-1,2,3,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[e][1,4,8]oxadiazecin-8-one is sourced from PubChem (CID 110201021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).