(11S)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

C11H13N3O2 — CID 175854871

IUPAC(11S)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESO=C1c2cnccc2OC[C@@H]2CNCCN12
InChIInChI=1S/C11H13N3O2/c15-11-9-6-12-2-1-10(9)16-7-8-5-13-3-4-14(8)11/h1-2,6,8,13H,3-5,7H2/t8-/m0/s1
InChIKeyZSASVEQIPWBHOB-QMMMGPOBSA-N
MW219.24 g/mol
LogP-0.11
Rot. Bonds

About (11S)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

(11S)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (PubChem CID 175854871) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is (11S)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.

Molecular Properties

Compound Name(11S)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
PubChem CID175854871
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name(11S)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESO=C1c2cnccc2OC[C@@H]2CNCCN12
InChIInChI=1S/C11H13N3O2/c15-11-9-6-12-2-1-10(9)16-7-8-5-13-3-4-14(8)11/h1-2,6,8,13H,3-5,7H2/t8-/m0/s1
InChIKeyZSASVEQIPWBHOB-QMMMGPOBSA-N
XLogP-0.11
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11S)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The IUPAC name of (11S)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (CID 175854871) is (11S)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.
What is the SMILES notation for (11S)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The canonical SMILES for (11S)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is O=C1c2cnccc2OC[C@@H]2CNCCN12.
What is the InChIKey of (11S)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The InChIKey is ZSASVEQIPWBHOB-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13N3O2/c15-11-9-6-12-2-1-10(9)16-7-8-5-13-3-4-14(8)11/h1-2,6,8,13H,3-5,7H2/t8-/m0/s1.
What are the key properties of (11S)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
(11S)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one has a molecular weight of 219.24 g/mol, XLogP of -0.11, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is sourced from PubChem (CID 175854871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).