3-methyl-10-oxo-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),11-tetraene-11-carboxylic acid

C17H18N2O3 — CID 2748329

IUPAC3-methyl-10-oxo-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),11-tetraene-11-carboxylic acid
SMILESCN1CCCc2cc3c(=O)c(C(=O)O)cn4c3c(c21)CCC4
InChIInChI=1S/C17H18N2O3/c1-18-6-2-4-10-8-12-15-11(14(10)18)5-3-7-19(15)9-13(16(12)20)17(21)22/h8-9H,2-7H2,1H3,(H,21,22)
InChIKeyLLGIBDVGZOISEH-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.03
Rot. Bonds1

About 3-methyl-10-oxo-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),11-tetraene-11-carboxylic acid

3-methyl-10-oxo-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),11-tetraene-11-carboxylic acid (PubChem CID 2748329) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-methyl-10-oxo-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name3-methyl-10-oxo-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),11-tetraene-11-carboxylic acid
PubChem CID2748329
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name3-methyl-10-oxo-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),11-tetraene-11-carboxylic acid
SMILESCN1CCCc2cc3c(=O)c(C(=O)O)cn4c3c(c21)CCC4
InChIInChI=1S/C17H18N2O3/c1-18-6-2-4-10-8-12-15-11(14(10)18)5-3-7-19(15)9-13(16(12)20)17(21)22/h8-9H,2-7H2,1H3,(H,21,22)
InChIKeyLLGIBDVGZOISEH-UHFFFAOYSA-N
XLogP2.03
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-10-oxo-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),11-tetraene-11-carboxylic acid?
The IUPAC name of 3-methyl-10-oxo-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),11-tetraene-11-carboxylic acid (CID 2748329) is 3-methyl-10-oxo-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),11-tetraene-11-carboxylic acid.
What is the SMILES notation for 3-methyl-10-oxo-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),11-tetraene-11-carboxylic acid?
The canonical SMILES for 3-methyl-10-oxo-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),11-tetraene-11-carboxylic acid is CN1CCCc2cc3c(=O)c(C(=O)O)cn4c3c(c21)CCC4.
What is the InChIKey of 3-methyl-10-oxo-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),11-tetraene-11-carboxylic acid?
The InChIKey is LLGIBDVGZOISEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-18-6-2-4-10-8-12-15-11(14(10)18)5-3-7-19(15)9-13(16(12)20)17(21)22/h8-9H,2-7H2,1H3,(H,21,22).
What are the key properties of 3-methyl-10-oxo-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),11-tetraene-11-carboxylic acid?
3-methyl-10-oxo-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),11-tetraene-11-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-10-oxo-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),11-tetraene-11-carboxylic acid is sourced from PubChem (CID 2748329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).