ethyl 11,13-dimethyl-9-oxo-8-oxa-3,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,10,13-pentaene-14-carboxylate

C16H16N2O4 — CID 13374599

IUPACethyl 11,13-dimethyl-9-oxo-8-oxa-3,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,10,13-pentaene-14-carboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C2C(=O)Oc3cccnc3C12
InChIInChI=1S/C16H16N2O4/c1-4-21-15(19)11-8(2)18-9(3)12-13(11)14-10(22-16(12)20)6-5-7-17-14/h5-7,13,18H,4H2,1-3H3
InChIKeyOGHJAXBYVPWWGW-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.80
Rot. Bonds2

About ethyl 11,13-dimethyl-9-oxo-8-oxa-3,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,10,13-pentaene-14-carboxylate

ethyl 11,13-dimethyl-9-oxo-8-oxa-3,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,10,13-pentaene-14-carboxylate (PubChem CID 13374599) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is ethyl 11,13-dimethyl-9-oxo-8-oxa-3,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,10,13-pentaene-14-carboxylate.

Molecular Properties

Compound Nameethyl 11,13-dimethyl-9-oxo-8-oxa-3,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,10,13-pentaene-14-carboxylate
PubChem CID13374599
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Nameethyl 11,13-dimethyl-9-oxo-8-oxa-3,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,10,13-pentaene-14-carboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C2C(=O)Oc3cccnc3C12
InChIInChI=1S/C16H16N2O4/c1-4-21-15(19)11-8(2)18-9(3)12-13(11)14-10(22-16(12)20)6-5-7-17-14/h5-7,13,18H,4H2,1-3H3
InChIKeyOGHJAXBYVPWWGW-UHFFFAOYSA-N
XLogP1.80
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 11,13-dimethyl-9-oxo-8-oxa-3,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,10,13-pentaene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 11,13-dimethyl-9-oxo-8-oxa-3,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,10,13-pentaene-14-carboxylate?
The IUPAC name of ethyl 11,13-dimethyl-9-oxo-8-oxa-3,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,10,13-pentaene-14-carboxylate (CID 13374599) is ethyl 11,13-dimethyl-9-oxo-8-oxa-3,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,10,13-pentaene-14-carboxylate.
What is the SMILES notation for ethyl 11,13-dimethyl-9-oxo-8-oxa-3,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,10,13-pentaene-14-carboxylate?
The canonical SMILES for ethyl 11,13-dimethyl-9-oxo-8-oxa-3,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,10,13-pentaene-14-carboxylate is CCOC(=O)C1=C(C)NC(C)=C2C(=O)Oc3cccnc3C12.
What is the InChIKey of ethyl 11,13-dimethyl-9-oxo-8-oxa-3,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,10,13-pentaene-14-carboxylate?
The InChIKey is OGHJAXBYVPWWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-4-21-15(19)11-8(2)18-9(3)12-13(11)14-10(22-16(12)20)6-5-7-17-14/h5-7,13,18H,4H2,1-3H3.
What are the key properties of ethyl 11,13-dimethyl-9-oxo-8-oxa-3,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,10,13-pentaene-14-carboxylate?
ethyl 11,13-dimethyl-9-oxo-8-oxa-3,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,10,13-pentaene-14-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11,13-dimethyl-9-oxo-8-oxa-3,12-diazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,10,13-pentaene-14-carboxylate is sourced from PubChem (CID 13374599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).