2,10-diazatetracyclo[10.4.0.02,4.06,10]hexadeca-1(16),12,14-trien-11-one

C14H16N2O — CID 123747004

IUPAC2,10-diazatetracyclo[10.4.0.02,4.06,10]hexadeca-1(16),12,14-trien-11-one
SMILESO=C1c2ccccc2N2CC2CC2CCCN12
InChIInChI=1S/C14H16N2O/c17-14-12-5-1-2-6-13(12)16-9-11(16)8-10-4-3-7-15(10)14/h1-2,5-6,10-11H,3-4,7-9H2
InChIKeyNYHGJVHLJUCYSB-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.88
Rot. Bonds

About 2,10-diazatetracyclo[10.4.0.02,4.06,10]hexadeca-1(16),12,14-trien-11-one

2,10-diazatetracyclo[10.4.0.02,4.06,10]hexadeca-1(16),12,14-trien-11-one (PubChem CID 123747004) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 2,10-diazatetracyclo[10.4.0.02,4.06,10]hexadeca-1(16),12,14-trien-11-one.

Molecular Properties

Compound Name2,10-diazatetracyclo[10.4.0.02,4.06,10]hexadeca-1(16),12,14-trien-11-one
PubChem CID123747004
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name2,10-diazatetracyclo[10.4.0.02,4.06,10]hexadeca-1(16),12,14-trien-11-one
SMILESO=C1c2ccccc2N2CC2CC2CCCN12
InChIInChI=1S/C14H16N2O/c17-14-12-5-1-2-6-13(12)16-9-11(16)8-10-4-3-7-15(10)14/h1-2,5-6,10-11H,3-4,7-9H2
InChIKeyNYHGJVHLJUCYSB-UHFFFAOYSA-N
XLogP1.88
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,10-diazatetracyclo[10.4.0.02,4.06,10]hexadeca-1(16),12,14-trien-11-one?
The IUPAC name of 2,10-diazatetracyclo[10.4.0.02,4.06,10]hexadeca-1(16),12,14-trien-11-one (CID 123747004) is 2,10-diazatetracyclo[10.4.0.02,4.06,10]hexadeca-1(16),12,14-trien-11-one.
What is the SMILES notation for 2,10-diazatetracyclo[10.4.0.02,4.06,10]hexadeca-1(16),12,14-trien-11-one?
The canonical SMILES for 2,10-diazatetracyclo[10.4.0.02,4.06,10]hexadeca-1(16),12,14-trien-11-one is O=C1c2ccccc2N2CC2CC2CCCN12.
What is the InChIKey of 2,10-diazatetracyclo[10.4.0.02,4.06,10]hexadeca-1(16),12,14-trien-11-one?
The InChIKey is NYHGJVHLJUCYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c17-14-12-5-1-2-6-13(12)16-9-11(16)8-10-4-3-7-15(10)14/h1-2,5-6,10-11H,3-4,7-9H2.
What are the key properties of 2,10-diazatetracyclo[10.4.0.02,4.06,10]hexadeca-1(16),12,14-trien-11-one?
2,10-diazatetracyclo[10.4.0.02,4.06,10]hexadeca-1(16),12,14-trien-11-one has a molecular weight of 228.30 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10-diazatetracyclo[10.4.0.02,4.06,10]hexadeca-1(16),12,14-trien-11-one is sourced from PubChem (CID 123747004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).