ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate

C19H19ClN4O4 — CID 118155253

IUPACethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate
SMILESCCOC(=O)c1cnc2c3c(c(Cl)nn12)OCCN3Cc1ccc(OC)cc1
InChIInChI=1S/C19H19ClN4O4/c1-3-27-19(25)14-10-21-18-15-16(17(20)22-24(14)18)28-9-8-23(15)11-12-4-6-13(26-2)7-5-12/h4-7,10H,3,8-9,11H2,1-2H3
InChIKeyLIJFLNYHHUEUHI-UHFFFAOYSA-N
MW402.84 g/mol
LogP2.97
Rot. Bonds5

About ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate

ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate (PubChem CID 118155253) has the molecular formula C19H19ClN4O4 and a molecular weight of 402.84 g/mol. Its IUPAC name is ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate
PubChem CID118155253
Molecular FormulaC19H19ClN4O4
Molecular Weight402.84 g/mol
Exact Mass402.11
IUPAC Nameethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate
SMILESCCOC(=O)c1cnc2c3c(c(Cl)nn12)OCCN3Cc1ccc(OC)cc1
InChIInChI=1S/C19H19ClN4O4/c1-3-27-19(25)14-10-21-18-15-16(17(20)22-24(14)18)28-9-8-23(15)11-12-4-6-13(26-2)7-5-12/h4-7,10H,3,8-9,11H2,1-2H3
InChIKeyLIJFLNYHHUEUHI-UHFFFAOYSA-N
XLogP2.97
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate?
The IUPAC name of ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate (CID 118155253) is ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate.
What is the SMILES notation for ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate?
The canonical SMILES for ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate is CCOC(=O)c1cnc2c3c(c(Cl)nn12)OCCN3Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate?
The InChIKey is LIJFLNYHHUEUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4/c1-3-27-19(25)14-10-21-18-15-16(17(20)22-24(14)18)28-9-8-23(15)11-12-4-6-13(26-2)7-5-12/h4-7,10H,3,8-9,11H2,1-2H3.
What are the key properties of ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate?
ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate has a molecular weight of 402.84 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate is sourced from PubChem (CID 118155253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).