ethyl 12-fluoro-10-(4-methylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate

C19H15FN4O2 — CID 177138721

IUPACethyl 12-fluoro-10-(4-methylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate
SMILESCCOC(=O)c1cn2c(ccc3c(-c4ccc(C)cc4)nc(F)nc32)n1
InChIInChI=1S/C19H15FN4O2/c1-3-26-18(25)14-10-24-15(21-14)9-8-13-16(22-19(20)23-17(13)24)12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3
InChIKeyYJEZUROXZWVXOP-UHFFFAOYSA-N
MW350.35 g/mol
LogP3.57
Rot. Bonds3

About ethyl 12-fluoro-10-(4-methylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate

ethyl 12-fluoro-10-(4-methylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate (PubChem CID 177138721) has the molecular formula C19H15FN4O2 and a molecular weight of 350.35 g/mol. Its IUPAC name is ethyl 12-fluoro-10-(4-methylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate.

Molecular Properties

Compound Nameethyl 12-fluoro-10-(4-methylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate
PubChem CID177138721
Molecular FormulaC19H15FN4O2
Molecular Weight350.35 g/mol
Exact Mass350.12
IUPAC Nameethyl 12-fluoro-10-(4-methylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate
SMILESCCOC(=O)c1cn2c(ccc3c(-c4ccc(C)cc4)nc(F)nc32)n1
InChIInChI=1S/C19H15FN4O2/c1-3-26-18(25)14-10-24-15(21-14)9-8-13-16(22-19(20)23-17(13)24)12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3
InChIKeyYJEZUROXZWVXOP-UHFFFAOYSA-N
XLogP3.57
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 12-fluoro-10-(4-methylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 12-fluoro-10-(4-methylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate?
The IUPAC name of ethyl 12-fluoro-10-(4-methylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate (CID 177138721) is ethyl 12-fluoro-10-(4-methylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate.
What is the SMILES notation for ethyl 12-fluoro-10-(4-methylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate?
The canonical SMILES for ethyl 12-fluoro-10-(4-methylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate is CCOC(=O)c1cn2c(ccc3c(-c4ccc(C)cc4)nc(F)nc32)n1.
What is the InChIKey of ethyl 12-fluoro-10-(4-methylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate?
The InChIKey is YJEZUROXZWVXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O2/c1-3-26-18(25)14-10-24-15(21-14)9-8-13-16(22-19(20)23-17(13)24)12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 12-fluoro-10-(4-methylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate?
ethyl 12-fluoro-10-(4-methylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate has a molecular weight of 350.35 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-fluoro-10-(4-methylphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-4-carboxylate is sourced from PubChem (CID 177138721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).