ethyl 13-[(3-methoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate

C21H22N2O4 — CID 155811370

IUPACethyl 13-[(3-methoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
SMILESCCOC(=O)c1cc2c(n1Cc1cccc(OC)c1)-c1oncc1CCC2
InChIInChI=1S/C21H22N2O4/c1-3-26-21(24)18-11-15-7-5-8-16-12-22-27-20(16)19(15)23(18)13-14-6-4-9-17(10-14)25-2/h4,6,9-12H,3,5,7-8,13H2,1-2H3
InChIKeyBQNVMWNKOWFTHG-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.87
Rot. Bonds5

About ethyl 13-[(3-methoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate

ethyl 13-[(3-methoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate (PubChem CID 155811370) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl 13-[(3-methoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate.

Molecular Properties

Compound Nameethyl 13-[(3-methoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
PubChem CID155811370
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Nameethyl 13-[(3-methoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
SMILESCCOC(=O)c1cc2c(n1Cc1cccc(OC)c1)-c1oncc1CCC2
InChIInChI=1S/C21H22N2O4/c1-3-26-21(24)18-11-15-7-5-8-16-12-22-27-20(16)19(15)23(18)13-14-6-4-9-17(10-14)25-2/h4,6,9-12H,3,5,7-8,13H2,1-2H3
InChIKeyBQNVMWNKOWFTHG-UHFFFAOYSA-N
XLogP3.87
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 13-[(3-methoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 13-[(3-methoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate?
The IUPAC name of ethyl 13-[(3-methoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate (CID 155811370) is ethyl 13-[(3-methoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate.
What is the SMILES notation for ethyl 13-[(3-methoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate?
The canonical SMILES for ethyl 13-[(3-methoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate is CCOC(=O)c1cc2c(n1Cc1cccc(OC)c1)-c1oncc1CCC2.
What is the InChIKey of ethyl 13-[(3-methoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate?
The InChIKey is BQNVMWNKOWFTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-26-21(24)18-11-15-7-5-8-16-12-22-27-20(16)19(15)23(18)13-14-6-4-9-17(10-14)25-2/h4,6,9-12H,3,5,7-8,13H2,1-2H3.
What are the key properties of ethyl 13-[(3-methoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate?
ethyl 13-[(3-methoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-[(3-methoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate is sourced from PubChem (CID 155811370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).