ethyl 11-(5-chloro-2-methoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate

C19H15ClN4O4 — CID 66505127

IUPACethyl 11-(5-chloro-2-methoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
SMILESCCOC(=O)c1cnn2c1ncc1c(=O)n(-c3cc(Cl)ccc3OC)ccc12
InChIInChI=1S/C19H15ClN4O4/c1-3-28-19(26)13-10-22-24-14-6-7-23(18(25)12(14)9-21-17(13)24)15-8-11(20)4-5-16(15)27-2/h4-10H,3H2,1-2H3
InChIKeyRBUOEEAFLUBECP-UHFFFAOYSA-N
MW398.81 g/mol
LogP2.87
Rot. Bonds4

About ethyl 11-(5-chloro-2-methoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate

ethyl 11-(5-chloro-2-methoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate (PubChem CID 66505127) has the molecular formula C19H15ClN4O4 and a molecular weight of 398.81 g/mol. Its IUPAC name is ethyl 11-(5-chloro-2-methoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 11-(5-chloro-2-methoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
PubChem CID66505127
Molecular FormulaC19H15ClN4O4
Molecular Weight398.81 g/mol
Exact Mass398.08
IUPAC Nameethyl 11-(5-chloro-2-methoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
SMILESCCOC(=O)c1cnn2c1ncc1c(=O)n(-c3cc(Cl)ccc3OC)ccc12
InChIInChI=1S/C19H15ClN4O4/c1-3-28-19(26)13-10-22-24-14-6-7-23(18(25)12(14)9-21-17(13)24)15-8-11(20)4-5-16(15)27-2/h4-10H,3H2,1-2H3
InChIKeyRBUOEEAFLUBECP-UHFFFAOYSA-N
XLogP2.87
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 11-(5-chloro-2-methoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate with MolForge

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Related Compounds

ethyl 11-(3,5-dichlorophenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505084
ethyl 11-(3,5-dimethoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505077
ethyl 11-(4-ethoxycarbonylphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 10787491
ethyl 11-(4-ethylphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505211
methyl 11-(4-ethoxycarbonylphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505098
ethyl 10-oxo-11-(4-phenoxyphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505111
2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetic acid
CID 3073305
(E)-2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)but-2-enoic acid
CID 10246746
methyl 11-(4-methoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505200
ethyl 7-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 11198460
methyl 4,5-dimethoxy-2-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate
CID 66504848
1-(5-chloro-2-methoxyphenyl)-2-oxopyridine-3-carboxylic acid
CID 94288870

Frequently Asked Questions

What is the IUPAC name of ethyl 11-(5-chloro-2-methoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
The IUPAC name of ethyl 11-(5-chloro-2-methoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate (CID 66505127) is ethyl 11-(5-chloro-2-methoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 11-(5-chloro-2-methoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
The canonical SMILES for ethyl 11-(5-chloro-2-methoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate is CCOC(=O)c1cnn2c1ncc1c(=O)n(-c3cc(Cl)ccc3OC)ccc12.
What is the InChIKey of ethyl 11-(5-chloro-2-methoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
The InChIKey is RBUOEEAFLUBECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O4/c1-3-28-19(26)13-10-22-24-14-6-7-23(18(25)12(14)9-21-17(13)24)15-8-11(20)4-5-16(15)27-2/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 11-(5-chloro-2-methoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
ethyl 11-(5-chloro-2-methoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate has a molecular weight of 398.81 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-(5-chloro-2-methoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate is sourced from PubChem (CID 66505127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).