(6S)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one

C12H14N2O2 — CID 75529040

IUPAC(6S)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
SMILESO=C1OC[C@@H]2CCNCc3ccccc3N12
InChIInChI=1S/C12H14N2O2/c15-12-14-10(8-16-12)5-6-13-7-9-3-1-2-4-11(9)14/h1-4,10,13H,5-8H2/t10-/m0/s1
InChIKeyKNRNFSQYCXILMH-JTQLQIEISA-N
MW218.26 g/mol
LogP1.51
Rot. Bonds

About (6S)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one

(6S)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one (PubChem CID 75529040) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is (6S)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one.

Molecular Properties

Compound Name(6S)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
PubChem CID75529040
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name(6S)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
SMILESO=C1OC[C@@H]2CCNCc3ccccc3N12
InChIInChI=1S/C12H14N2O2/c15-12-14-10(8-16-12)5-6-13-7-9-3-1-2-4-11(9)14/h1-4,10,13H,5-8H2/t10-/m0/s1
InChIKeyKNRNFSQYCXILMH-JTQLQIEISA-N
XLogP1.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6S)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
The IUPAC name of (6S)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one (CID 75529040) is (6S)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one.
What is the SMILES notation for (6S)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
The canonical SMILES for (6S)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one is O=C1OC[C@@H]2CCNCc3ccccc3N12.
What is the InChIKey of (6S)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
The InChIKey is KNRNFSQYCXILMH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2O2/c15-12-14-10(8-16-12)5-6-13-7-9-3-1-2-4-11(9)14/h1-4,10,13H,5-8H2/t10-/m0/s1.
What are the key properties of (6S)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
(6S)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one has a molecular weight of 218.26 g/mol, XLogP of 1.51, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one is sourced from PubChem (CID 75529040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).