3-(4-methoxyphenyl)-10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylic acid

C19H18N2O4 — CID 24771904

IUPAC3-(4-methoxyphenyl)-10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylic acid
SMILESCOc1ccc(C2Cc3cccc4c3C(CNC4=O)N2C(=O)O)cc1
InChIInChI=1S/C19H18N2O4/c1-25-13-7-5-11(6-8-13)15-9-12-3-2-4-14-17(12)16(10-20-18(14)22)21(15)19(23)24/h2-8,15-16H,9-10H2,1H3,(H,20,22)(H,23,24)
InChIKeyVFNBSLAQJAPBMM-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.76
Rot. Bonds2

About 3-(4-methoxyphenyl)-10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylic acid

3-(4-methoxyphenyl)-10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylic acid (PubChem CID 24771904) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylic acid
PubChem CID24771904
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name3-(4-methoxyphenyl)-10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylic acid
SMILESCOc1ccc(C2Cc3cccc4c3C(CNC4=O)N2C(=O)O)cc1
InChIInChI=1S/C19H18N2O4/c1-25-13-7-5-11(6-8-13)15-9-12-3-2-4-14-17(12)16(10-20-18(14)22)21(15)19(23)24/h2-8,15-16H,9-10H2,1H3,(H,20,22)(H,23,24)
InChIKeyVFNBSLAQJAPBMM-UHFFFAOYSA-N
XLogP2.76
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylic acid?
The IUPAC name of 3-(4-methoxyphenyl)-10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylic acid (CID 24771904) is 3-(4-methoxyphenyl)-10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)-10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylic acid?
The canonical SMILES for 3-(4-methoxyphenyl)-10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylic acid is COc1ccc(C2Cc3cccc4c3C(CNC4=O)N2C(=O)O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylic acid?
The InChIKey is VFNBSLAQJAPBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-25-13-7-5-11(6-8-13)15-9-12-3-2-4-14-17(12)16(10-20-18(14)22)21(15)19(23)24/h2-8,15-16H,9-10H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 3-(4-methoxyphenyl)-10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylic acid?
3-(4-methoxyphenyl)-10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylic acid has a molecular weight of 338.36 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylic acid is sourced from PubChem (CID 24771904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).