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

C20H20N2O3 — CID 155808209

IUPACethyl 13-benzyl-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
SMILESCCOC(=O)c1cc2c(n1Cc1ccccc1)-c1oncc1CCC2
InChIInChI=1S/C20H20N2O3/c1-2-24-20(23)17-11-15-9-6-10-16-12-21-25-19(16)18(15)22(17)13-14-7-4-3-5-8-14/h3-5,7-8,11-12H,2,6,9-10,13H2,1H3
InChIKeyBUKXSCXVKXIXOZ-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.86
Rot. Bonds4

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

ethyl 13-benzyl-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate (PubChem CID 155808209) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 13-benzyl-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-benzyl-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
PubChem CID155808209
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Nameethyl 13-benzyl-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
SMILESCCOC(=O)c1cc2c(n1Cc1ccccc1)-c1oncc1CCC2
InChIInChI=1S/C20H20N2O3/c1-2-24-20(23)17-11-15-9-6-10-16-12-21-25-19(16)18(15)22(17)13-14-7-4-3-5-8-14/h3-5,7-8,11-12H,2,6,9-10,13H2,1H3
InChIKeyBUKXSCXVKXIXOZ-UHFFFAOYSA-N
XLogP3.86
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 13-[(3,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.0^{2,6}]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
CID 155809962
(R)-ethyl 5-(6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinolin-2-yl)isoxazole-3-carboxylate
CID 46890639
methyl 5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole-3-carboxylate
CID 56669644
Ethyl 13-[(3,4,5-trimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
CID 155808214
Ethyl 13-[(2-methoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
CID 155811364
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
13-[(2,5-Dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene
CID 162645111
Ethyl 11-chloro-13-[(2,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
CID 162650561
Ethyl 13-benzyl-11-chloro-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
CID 155805049
Methyl 13-benzyl-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
CID 155813024
13-[(4-Methoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene
CID 155814453
13-[(3,5-Dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene
CID 162653735

Frequently Asked Questions

What is the IUPAC name of ethyl 13-benzyl-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-benzyl-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate (CID 155808209) is ethyl 13-benzyl-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-benzyl-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-benzyl-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate is CCOC(=O)c1cc2c(n1Cc1ccccc1)-c1oncc1CCC2.
What is the InChIKey of ethyl 13-benzyl-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate?
The InChIKey is BUKXSCXVKXIXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-2-24-20(23)17-11-15-9-6-10-16-12-21-25-19(16)18(15)22(17)13-14-7-4-3-5-8-14/h3-5,7-8,11-12H,2,6,9-10,13H2,1H3.
What are the key properties of ethyl 13-benzyl-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate?
ethyl 13-benzyl-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 336.39 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-benzyl-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 155808209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).