ethyl 14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),6,8,10,12,15,17-heptaene-6-carboxylate

C20H19NO3 — CID 10853204

IUPACethyl 14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),6,8,10,12,15,17-heptaene-6-carboxylate
SMILESCCOC(=O)C1=C2c3ccccc3Oc3ccccc3N2CCC1
InChIInChI=1S/C20H19NO3/c1-2-23-20(22)15-9-7-13-21-16-10-4-6-12-18(16)24-17-11-5-3-8-14(17)19(15)21/h3-6,8,10-12H,2,7,9,13H2,1H3
InChIKeyBIHCAGCAEHFMLB-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.37
Rot. Bonds2

About ethyl 14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),6,8,10,12,15,17-heptaene-6-carboxylate

ethyl 14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),6,8,10,12,15,17-heptaene-6-carboxylate (PubChem CID 10853204) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is ethyl 14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),6,8,10,12,15,17-heptaene-6-carboxylate.

Molecular Properties

Compound Nameethyl 14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),6,8,10,12,15,17-heptaene-6-carboxylate
PubChem CID10853204
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Nameethyl 14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),6,8,10,12,15,17-heptaene-6-carboxylate
SMILESCCOC(=O)C1=C2c3ccccc3Oc3ccccc3N2CCC1
InChIInChI=1S/C20H19NO3/c1-2-23-20(22)15-9-7-13-21-16-10-4-6-12-18(16)24-17-11-5-3-8-14(17)19(15)21/h3-6,8,10-12H,2,7,9,13H2,1H3
InChIKeyBIHCAGCAEHFMLB-UHFFFAOYSA-N
XLogP4.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),6,8,10,12,15,17-heptaene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),6,8,10,12,15,17-heptaene-6-carboxylate?
The IUPAC name of ethyl 14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),6,8,10,12,15,17-heptaene-6-carboxylate (CID 10853204) is ethyl 14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),6,8,10,12,15,17-heptaene-6-carboxylate.
What is the SMILES notation for ethyl 14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),6,8,10,12,15,17-heptaene-6-carboxylate?
The canonical SMILES for ethyl 14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),6,8,10,12,15,17-heptaene-6-carboxylate is CCOC(=O)C1=C2c3ccccc3Oc3ccccc3N2CCC1.
What is the InChIKey of ethyl 14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),6,8,10,12,15,17-heptaene-6-carboxylate?
The InChIKey is BIHCAGCAEHFMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-2-23-20(22)15-9-7-13-21-16-10-4-6-12-18(16)24-17-11-5-3-8-14(17)19(15)21/h3-6,8,10-12H,2,7,9,13H2,1H3.
What are the key properties of ethyl 14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),6,8,10,12,15,17-heptaene-6-carboxylate?
ethyl 14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),6,8,10,12,15,17-heptaene-6-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),6,8,10,12,15,17-heptaene-6-carboxylate is sourced from PubChem (CID 10853204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).