11-oxa-4,7-diazatetracyclo[12.1.1.03,12.04,9]hexadeca-2,12-dien-5-one

C13H16N2O2 — CID 142373705

IUPAC11-oxa-4,7-diazatetracyclo[12.1.1.03,12.04,9]hexadeca-2,12-dien-5-one
SMILESO=C1CNCC2COC3=CC4CC(C=C3N12)C4
InChIInChI=1S/C13H16N2O2/c16-13-6-14-5-10-7-17-12-4-9-1-8(2-9)3-11(12)15(10)13/h3-4,8-10,14H,1-2,5-7H2
InChIKeyPXIYPZXGVRMYOU-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.62
Rot. Bonds

About 11-oxa-4,7-diazatetracyclo[12.1.1.03,12.04,9]hexadeca-2,12-dien-5-one

11-oxa-4,7-diazatetracyclo[12.1.1.03,12.04,9]hexadeca-2,12-dien-5-one (PubChem CID 142373705) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 11-oxa-4,7-diazatetracyclo[12.1.1.03,12.04,9]hexadeca-2,12-dien-5-one.

Molecular Properties

Compound Name11-oxa-4,7-diazatetracyclo[12.1.1.03,12.04,9]hexadeca-2,12-dien-5-one
PubChem CID142373705
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name11-oxa-4,7-diazatetracyclo[12.1.1.03,12.04,9]hexadeca-2,12-dien-5-one
SMILESO=C1CNCC2COC3=CC4CC(C=C3N12)C4
InChIInChI=1S/C13H16N2O2/c16-13-6-14-5-10-7-17-12-4-9-1-8(2-9)3-11(12)15(10)13/h3-4,8-10,14H,1-2,5-7H2
InChIKeyPXIYPZXGVRMYOU-UHFFFAOYSA-N
XLogP0.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 11-oxa-4,7-diazatetracyclo[12.1.1.03,12.04,9]hexadeca-2,12-dien-5-one with MolForge

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Related Compounds

Ethane;molecular hydrogen;11-oxa-4,7-diazatetracyclo[12.1.1.03,12.04,9]hexadeca-2,12-dien-5-one
CID 142373704
ethane;(4E)-3-methylidene-4-(2-methylprop-2-enylidene)-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one
CID 145330815
(3E,4E)-3-ethylidene-4-[(E)-3-methylpent-2-enylidene]-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one
CID 145348570
(4E)-3-methylidene-4-(2-methylprop-2-enylidene)-7,8,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-6-one
CID 145330816

Frequently Asked Questions

What is the IUPAC name of 11-oxa-4,7-diazatetracyclo[12.1.1.03,12.04,9]hexadeca-2,12-dien-5-one?
The IUPAC name of 11-oxa-4,7-diazatetracyclo[12.1.1.03,12.04,9]hexadeca-2,12-dien-5-one (CID 142373705) is 11-oxa-4,7-diazatetracyclo[12.1.1.03,12.04,9]hexadeca-2,12-dien-5-one.
What is the SMILES notation for 11-oxa-4,7-diazatetracyclo[12.1.1.03,12.04,9]hexadeca-2,12-dien-5-one?
The canonical SMILES for 11-oxa-4,7-diazatetracyclo[12.1.1.03,12.04,9]hexadeca-2,12-dien-5-one is O=C1CNCC2COC3=CC4CC(C=C3N12)C4.
What is the InChIKey of 11-oxa-4,7-diazatetracyclo[12.1.1.03,12.04,9]hexadeca-2,12-dien-5-one?
The InChIKey is PXIYPZXGVRMYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c16-13-6-14-5-10-7-17-12-4-9-1-8(2-9)3-11(12)15(10)13/h3-4,8-10,14H,1-2,5-7H2.
What are the key properties of 11-oxa-4,7-diazatetracyclo[12.1.1.03,12.04,9]hexadeca-2,12-dien-5-one?
11-oxa-4,7-diazatetracyclo[12.1.1.03,12.04,9]hexadeca-2,12-dien-5-one has a molecular weight of 232.28 g/mol, XLogP of 0.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxa-4,7-diazatetracyclo[12.1.1.03,12.04,9]hexadeca-2,12-dien-5-one is sourced from PubChem (CID 142373705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).