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

C20H19ClN2O3 — CID 155805049

IUPACethyl 13-benzyl-11-chloro-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
SMILESCCOC(=O)c1c(Cl)c2c(n1Cc1ccccc1)-c1oncc1CCC2
InChIInChI=1S/C20H19ClN2O3/c1-2-25-20(24)18-16(21)15-10-6-9-14-11-22-26-19(14)17(15)23(18)12-13-7-4-3-5-8-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3
InChIKeyXFRCWADOUXNVLL-UHFFFAOYSA-N
MW370.84 g/mol
LogP4.51
Rot. Bonds4

About 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

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 (PubChem CID 155805049) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 13-benzyl-11-chloro-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
PubChem CID155805049
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Nameethyl 13-benzyl-11-chloro-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
SMILESCCOC(=O)c1c(Cl)c2c(n1Cc1ccccc1)-c1oncc1CCC2
InChIInChI=1S/C20H19ClN2O3/c1-2-25-20(24)18-16(21)15-10-6-9-14-11-22-26-19(14)17(15)23(18)12-13-7-4-3-5-8-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3
InChIKeyXFRCWADOUXNVLL-UHFFFAOYSA-N
XLogP4.51
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(Cl)c2c(n1Cc1ccccc1)-c1oncc1CCC2.
What is the InChIKey of 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?
The InChIKey is XFRCWADOUXNVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-2-25-20(24)18-16(21)15-10-6-9-14-11-22-26-19(14)17(15)23(18)12-13-7-4-3-5-8-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 370.84 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155805049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).