14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one

C13H16N2O3 — CID 118738491

IUPAC14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one
SMILESCCN1Cc2cc3c(cc2NCCC1=O)OCO3
InChIInChI=1S/C13H16N2O3/c1-2-15-7-9-5-11-12(18-8-17-11)6-10(9)14-4-3-13(15)16/h5-6,14H,2-4,7-8H2,1H3
InChIKeyLCKKANZPYFOBHG-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.58
Rot. Bonds1

About 14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one

14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one (PubChem CID 118738491) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one.

Molecular Properties

Compound Name14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one
PubChem CID118738491
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one
SMILESCCN1Cc2cc3c(cc2NCCC1=O)OCO3
InChIInChI=1S/C13H16N2O3/c1-2-15-7-9-5-11-12(18-8-17-11)6-10(9)14-4-3-13(15)16/h5-6,14H,2-4,7-8H2,1H3
InChIKeyLCKKANZPYFOBHG-UHFFFAOYSA-N
XLogP1.58
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one?
The IUPAC name of 14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one (CID 118738491) is 14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one.
What is the SMILES notation for 14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one?
The canonical SMILES for 14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one is CCN1Cc2cc3c(cc2NCCC1=O)OCO3.
What is the InChIKey of 14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one?
The InChIKey is LCKKANZPYFOBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-15-7-9-5-11-12(18-8-17-11)6-10(9)14-4-3-13(15)16/h5-6,14H,2-4,7-8H2,1H3.
What are the key properties of 14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one?
14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one has a molecular weight of 248.28 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one is sourced from PubChem (CID 118738491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).