ethyl 13-methyl-15-oxo-11-oxa-16-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13-heptaene-14-carboxylate

C19H15NO4 — CID 24874301

IUPACethyl 13-methyl-15-oxo-11-oxa-16-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13-heptaene-14-carboxylate
SMILESCCOC(=O)c1c(C)c2oc3ccc4ccccc4c3c2[nH]c1=O
InChIInChI=1S/C19H15NO4/c1-3-23-19(22)14-10(2)17-16(20-18(14)21)15-12-7-5-4-6-11(12)8-9-13(15)24-17/h4-9H,3H2,1-2H3,(H,20,21)
InChIKeyGXSNCNWNQXEGKU-UHFFFAOYSA-N
MW321.33 g/mol
LogP3.91
Rot. Bonds2

About ethyl 13-methyl-15-oxo-11-oxa-16-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13-heptaene-14-carboxylate

ethyl 13-methyl-15-oxo-11-oxa-16-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13-heptaene-14-carboxylate (PubChem CID 24874301) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is ethyl 13-methyl-15-oxo-11-oxa-16-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13-heptaene-14-carboxylate.

Molecular Properties

Compound Nameethyl 13-methyl-15-oxo-11-oxa-16-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13-heptaene-14-carboxylate
PubChem CID24874301
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Nameethyl 13-methyl-15-oxo-11-oxa-16-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13-heptaene-14-carboxylate
SMILESCCOC(=O)c1c(C)c2oc3ccc4ccccc4c3c2[nH]c1=O
InChIInChI=1S/C19H15NO4/c1-3-23-19(22)14-10(2)17-16(20-18(14)21)15-12-7-5-4-6-11(12)8-9-13(15)24-17/h4-9H,3H2,1-2H3,(H,20,21)
InChIKeyGXSNCNWNQXEGKU-UHFFFAOYSA-N
XLogP3.91
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 13-methyl-15-oxo-11-oxa-16-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13-heptaene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 13-methyl-15-oxo-11-oxa-16-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13-heptaene-14-carboxylate?
The IUPAC name of ethyl 13-methyl-15-oxo-11-oxa-16-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13-heptaene-14-carboxylate (CID 24874301) is ethyl 13-methyl-15-oxo-11-oxa-16-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13-heptaene-14-carboxylate.
What is the SMILES notation for ethyl 13-methyl-15-oxo-11-oxa-16-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13-heptaene-14-carboxylate?
The canonical SMILES for ethyl 13-methyl-15-oxo-11-oxa-16-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13-heptaene-14-carboxylate is CCOC(=O)c1c(C)c2oc3ccc4ccccc4c3c2[nH]c1=O.
What is the InChIKey of ethyl 13-methyl-15-oxo-11-oxa-16-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13-heptaene-14-carboxylate?
The InChIKey is GXSNCNWNQXEGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4/c1-3-23-19(22)14-10(2)17-16(20-18(14)21)15-12-7-5-4-6-11(12)8-9-13(15)24-17/h4-9H,3H2,1-2H3,(H,20,21).
What are the key properties of ethyl 13-methyl-15-oxo-11-oxa-16-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13-heptaene-14-carboxylate?
ethyl 13-methyl-15-oxo-11-oxa-16-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13-heptaene-14-carboxylate has a molecular weight of 321.33 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-methyl-15-oxo-11-oxa-16-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13-heptaene-14-carboxylate is sourced from PubChem (CID 24874301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).