20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid

C16H9N3O5 — CID 146412309

IUPAC20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[nH]c(=O)n1c3cc4c(cc3nc21)OCO4
InChIInChI=1S/C16H9N3O5/c20-15(21)7-1-2-8-9(3-7)18-16(22)19-11-5-13-12(23-6-24-13)4-10(11)17-14(8)19/h1-5H,6H2,(H,18,22)(H,20,21)
InChIKeyKZXVGYNYXSOWTH-UHFFFAOYSA-N
MW323.26 g/mol
LogP1.76
Rot. Bonds1

About 20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid

20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid (PubChem CID 146412309) has the molecular formula C16H9N3O5 and a molecular weight of 323.26 g/mol. Its IUPAC name is 20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid.

Molecular Properties

Compound Name20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid
PubChem CID146412309
Molecular FormulaC16H9N3O5
Molecular Weight323.26 g/mol
Exact Mass323.05
IUPAC Name20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[nH]c(=O)n1c3cc4c(cc3nc21)OCO4
InChIInChI=1S/C16H9N3O5/c20-15(21)7-1-2-8-9(3-7)18-16(22)19-11-5-13-12(23-6-24-13)4-10(11)17-14(8)19/h1-5H,6H2,(H,18,22)(H,20,21)
InChIKeyKZXVGYNYXSOWTH-UHFFFAOYSA-N
XLogP1.76
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid?
The IUPAC name of 20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid (CID 146412309) is 20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid.
What is the SMILES notation for 20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid?
The canonical SMILES for 20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid is O=C(O)c1ccc2c(c1)[nH]c(=O)n1c3cc4c(cc3nc21)OCO4.
What is the InChIKey of 20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid?
The InChIKey is KZXVGYNYXSOWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O5/c20-15(21)7-1-2-8-9(3-7)18-16(22)19-11-5-13-12(23-6-24-13)4-10(11)17-14(8)19/h1-5H,6H2,(H,18,22)(H,20,21).
What are the key properties of 20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid?
20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid has a molecular weight of 323.26 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid is sourced from PubChem (CID 146412309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).