methyl 10-oxo-14-phenyl-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,3,5,7(12),8,11(14)-hexaene-3-carboxylate

C21H13NO3 — CID 13449074

IUPACmethyl 10-oxo-14-phenyl-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,3,5,7(12),8,11(14)-hexaene-3-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccccc3)c3c(=O)ccc4ccc1n2c43
InChIInChI=1S/C21H13NO3/c1-25-21(24)14-11-16-18(12-5-3-2-4-6-12)19-17(23)10-8-13-7-9-15(14)22(16)20(13)19/h2-11H,1H3
InChIKeyUQMUTZCATOFJHE-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.94
Rot. Bonds2

About methyl 10-oxo-14-phenyl-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,3,5,7(12),8,11(14)-hexaene-3-carboxylate

methyl 10-oxo-14-phenyl-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,3,5,7(12),8,11(14)-hexaene-3-carboxylate (PubChem CID 13449074) has the molecular formula C21H13NO3 and a molecular weight of 327.34 g/mol. Its IUPAC name is methyl 10-oxo-14-phenyl-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,3,5,7(12),8,11(14)-hexaene-3-carboxylate.

Molecular Properties

Compound Namemethyl 10-oxo-14-phenyl-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,3,5,7(12),8,11(14)-hexaene-3-carboxylate
PubChem CID13449074
Molecular FormulaC21H13NO3
Molecular Weight327.34 g/mol
Exact Mass327.09
IUPAC Namemethyl 10-oxo-14-phenyl-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,3,5,7(12),8,11(14)-hexaene-3-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccccc3)c3c(=O)ccc4ccc1n2c43
InChIInChI=1S/C21H13NO3/c1-25-21(24)14-11-16-18(12-5-3-2-4-6-12)19-17(23)10-8-13-7-9-15(14)22(16)20(13)19/h2-11H,1H3
InChIKeyUQMUTZCATOFJHE-UHFFFAOYSA-N
XLogP3.94
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 10-oxo-14-phenyl-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,3,5,7(12),8,11(14)-hexaene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 10-oxo-14-phenyl-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,3,5,7(12),8,11(14)-hexaene-3-carboxylate?
The IUPAC name of methyl 10-oxo-14-phenyl-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,3,5,7(12),8,11(14)-hexaene-3-carboxylate (CID 13449074) is methyl 10-oxo-14-phenyl-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,3,5,7(12),8,11(14)-hexaene-3-carboxylate.
What is the SMILES notation for methyl 10-oxo-14-phenyl-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,3,5,7(12),8,11(14)-hexaene-3-carboxylate?
The canonical SMILES for methyl 10-oxo-14-phenyl-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,3,5,7(12),8,11(14)-hexaene-3-carboxylate is COC(=O)c1cc2c(-c3ccccc3)c3c(=O)ccc4ccc1n2c43.
What is the InChIKey of methyl 10-oxo-14-phenyl-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,3,5,7(12),8,11(14)-hexaene-3-carboxylate?
The InChIKey is UQMUTZCATOFJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO3/c1-25-21(24)14-11-16-18(12-5-3-2-4-6-12)19-17(23)10-8-13-7-9-15(14)22(16)20(13)19/h2-11H,1H3.
What are the key properties of methyl 10-oxo-14-phenyl-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,3,5,7(12),8,11(14)-hexaene-3-carboxylate?
methyl 10-oxo-14-phenyl-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,3,5,7(12),8,11(14)-hexaene-3-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-oxo-14-phenyl-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,3,5,7(12),8,11(14)-hexaene-3-carboxylate is sourced from PubChem (CID 13449074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).