8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylic acid

C17H9NO4 — CID 5480161

IUPAC8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylic acid
SMILESO=C(O)c1c2c3c(cccc3[nH]c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C17H9NO4/c19-15-9-5-2-1-4-8(9)13-12-10(15)6-3-7-11(12)18-16(20)14(13)17(21)22/h1-7H,(H,18,20)(H,21,22)
InChIKeyQJIOTTNGONKOSR-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.44
Rot. Bonds1

About 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylic acid

8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylic acid (PubChem CID 5480161) has the molecular formula C17H9NO4 and a molecular weight of 291.26 g/mol. Its IUPAC name is 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylic acid.

Molecular Properties

Compound Name8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylic acid
PubChem CID5480161
Molecular FormulaC17H9NO4
Molecular Weight291.26 g/mol
Exact Mass291.05
IUPAC Name8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylic acid
SMILESO=C(O)c1c2c3c(cccc3[nH]c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C17H9NO4/c19-15-9-5-2-1-4-8(9)13-12-10(15)6-3-7-11(12)18-16(20)14(13)17(21)22/h1-7H,(H,18,20)(H,21,22)
InChIKeyQJIOTTNGONKOSR-UHFFFAOYSA-N
XLogP2.44
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylic acid?
The IUPAC name of 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylic acid (CID 5480161) is 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylic acid.
What is the SMILES notation for 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylic acid?
The canonical SMILES for 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylic acid is O=C(O)c1c2c3c(cccc3[nH]c1=O)C(=O)c1ccccc1-2.
What is the InChIKey of 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylic acid?
The InChIKey is QJIOTTNGONKOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9NO4/c19-15-9-5-2-1-4-8(9)13-12-10(15)6-3-7-11(12)18-16(20)14(13)17(21)22/h1-7H,(H,18,20)(H,21,22).
What are the key properties of 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylic acid?
8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylic acid has a molecular weight of 291.26 g/mol, XLogP of 2.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylic acid is sourced from PubChem (CID 5480161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).