(2S,7S)-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-one

C13H15NO2 — CID 3064603

IUPAC(2S,7S)-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-one
SMILESO=C1CO[C@H]2c3ccccc3CCC[C@@H]2N1
InChIInChI=1S/C13H15NO2/c15-12-8-16-13-10-6-2-1-4-9(10)5-3-7-11(13)14-12/h1-2,4,6,11,13H,3,5,7-8H2,(H,14,15)/t11-,13-/m0/s1
InChIKeyOYVCGOXGFFKUBJ-AAEUAGOBSA-N
MW217.27 g/mol
LogP1.58
Rot. Bonds

About (2S,7S)-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-one

(2S,7S)-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-one (PubChem CID 3064603) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (2S,7S)-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-one.

Molecular Properties

Compound Name(2S,7S)-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-one
PubChem CID3064603
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(2S,7S)-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-one
SMILESO=C1CO[C@H]2c3ccccc3CCC[C@@H]2N1
InChIInChI=1S/C13H15NO2/c15-12-8-16-13-10-6-2-1-4-9(10)5-3-7-11(13)14-12/h1-2,4,6,11,13H,3,5,7-8H2,(H,14,15)/t11-,13-/m0/s1
InChIKeyOYVCGOXGFFKUBJ-AAEUAGOBSA-N
XLogP1.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,7S)-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-one?
The IUPAC name of (2S,7S)-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-one (CID 3064603) is (2S,7S)-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-one.
What is the SMILES notation for (2S,7S)-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-one?
The canonical SMILES for (2S,7S)-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-one is O=C1CO[C@H]2c3ccccc3CCC[C@@H]2N1.
What is the InChIKey of (2S,7S)-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-one?
The InChIKey is OYVCGOXGFFKUBJ-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H15NO2/c15-12-8-16-13-10-6-2-1-4-9(10)5-3-7-11(13)14-12/h1-2,4,6,11,13H,3,5,7-8H2,(H,14,15)/t11-,13-/m0/s1.
What are the key properties of (2S,7S)-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-one?
(2S,7S)-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-one has a molecular weight of 217.27 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-one is sourced from PubChem (CID 3064603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).