21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid

C17H11N3O5 — CID 146412308

IUPAC21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[nH]c(=O)n1c3cc4c(cc3nc21)OCCO4
InChIInChI=1S/C17H11N3O5/c21-16(22)8-1-2-9-10(5-8)19-17(23)20-12-7-14-13(24-3-4-25-14)6-11(12)18-15(9)20/h1-2,5-7H,3-4H2,(H,19,23)(H,21,22)
InChIKeyAJEQWGOKORHXAW-UHFFFAOYSA-N
MW337.29 g/mol
LogP1.80
Rot. Bonds1

About 21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid

21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid (PubChem CID 146412308) has the molecular formula C17H11N3O5 and a molecular weight of 337.29 g/mol. Its IUPAC name is 21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid.

Molecular Properties

Compound Name21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid
PubChem CID146412308
Molecular FormulaC17H11N3O5
Molecular Weight337.29 g/mol
Exact Mass337.07
IUPAC Name21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[nH]c(=O)n1c3cc4c(cc3nc21)OCCO4
InChIInChI=1S/C17H11N3O5/c21-16(22)8-1-2-9-10(5-8)19-17(23)20-12-7-14-13(24-3-4-25-14)6-11(12)18-15(9)20/h1-2,5-7H,3-4H2,(H,19,23)(H,21,22)
InChIKeyAJEQWGOKORHXAW-UHFFFAOYSA-N
XLogP1.80
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid?
The IUPAC name of 21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid (CID 146412308) is 21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid.
What is the SMILES notation for 21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid?
The canonical SMILES for 21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid is O=C(O)c1ccc2c(c1)[nH]c(=O)n1c3cc4c(cc3nc21)OCCO4.
What is the InChIKey of 21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid?
The InChIKey is AJEQWGOKORHXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O5/c21-16(22)8-1-2-9-10(5-8)19-17(23)20-12-7-14-13(24-3-4-25-14)6-11(12)18-15(9)20/h1-2,5-7H,3-4H2,(H,19,23)(H,21,22).
What are the key properties of 21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid?
21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid has a molecular weight of 337.29 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid is sourced from PubChem (CID 146412308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).