9,16-dioxa-2,21,23-triazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,10,12,14,17(25),18,20(24),21-undecaene-5-carboxylic acid

C21H15N3O4 — CID 66718038

IUPAC9,16-dioxa-2,21,23-triazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,10,12,14,17(25),18,20(24),21-undecaene-5-carboxylic acid
SMILESO=C(O)c1ccc2occccccoc3ccc4ncnc([nH]c2c1)c4c3
InChIInChI=1S/C21H15N3O4/c25-21(26)14-5-8-19-18(11-14)24-20-16-12-15(6-7-17(16)22-13-23-20)27-9-3-1-2-4-10-28-19/h1-13H,(H,25,26)(H,22,23,24)/b2-1-,9-3+,10-4+
InChIKeyYCIIPVFSHYBQEG-XBNASKCNSA-N
MW373.37 g/mol
LogP4.96
Rot. Bonds1

About 9,16-dioxa-2,21,23-triazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,10,12,14,17(25),18,20(24),21-undecaene-5-carboxylic acid

9,16-dioxa-2,21,23-triazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,10,12,14,17(25),18,20(24),21-undecaene-5-carboxylic acid (PubChem CID 66718038) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is 9,16-dioxa-2,21,23-triazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,10,12,14,17(25),18,20(24),21-undecaene-5-carboxylic acid.

Molecular Properties

Compound Name9,16-dioxa-2,21,23-triazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,10,12,14,17(25),18,20(24),21-undecaene-5-carboxylic acid
PubChem CID66718038
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC Name9,16-dioxa-2,21,23-triazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,10,12,14,17(25),18,20(24),21-undecaene-5-carboxylic acid
SMILESO=C(O)c1ccc2occccccoc3ccc4ncnc([nH]c2c1)c4c3
InChIInChI=1S/C21H15N3O4/c25-21(26)14-5-8-19-18(11-14)24-20-16-12-15(6-7-17(16)22-13-23-20)27-9-3-1-2-4-10-28-19/h1-13H,(H,25,26)(H,22,23,24)/b2-1-,9-3+,10-4+
InChIKeyYCIIPVFSHYBQEG-XBNASKCNSA-N
XLogP4.96
TPSA105.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9,16-dioxa-2,21,23-triazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,10,12,14,17(25),18,20(24),21-undecaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,16-dioxa-2,21,23-triazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,10,12,14,17(25),18,20(24),21-undecaene-5-carboxylic acid?
The IUPAC name of 9,16-dioxa-2,21,23-triazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,10,12,14,17(25),18,20(24),21-undecaene-5-carboxylic acid (CID 66718038) is 9,16-dioxa-2,21,23-triazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,10,12,14,17(25),18,20(24),21-undecaene-5-carboxylic acid.
What is the SMILES notation for 9,16-dioxa-2,21,23-triazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,10,12,14,17(25),18,20(24),21-undecaene-5-carboxylic acid?
The canonical SMILES for 9,16-dioxa-2,21,23-triazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,10,12,14,17(25),18,20(24),21-undecaene-5-carboxylic acid is O=C(O)c1ccc2occccccoc3ccc4ncnc([nH]c2c1)c4c3.
What is the InChIKey of 9,16-dioxa-2,21,23-triazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,10,12,14,17(25),18,20(24),21-undecaene-5-carboxylic acid?
The InChIKey is YCIIPVFSHYBQEG-XBNASKCNSA-N. The full InChI is InChI=1S/C21H15N3O4/c25-21(26)14-5-8-19-18(11-14)24-20-16-12-15(6-7-17(16)22-13-23-20)27-9-3-1-2-4-10-28-19/h1-13H,(H,25,26)(H,22,23,24)/b2-1-,9-3+,10-4+.
What are the key properties of 9,16-dioxa-2,21,23-triazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,10,12,14,17(25),18,20(24),21-undecaene-5-carboxylic acid?
9,16-dioxa-2,21,23-triazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,10,12,14,17(25),18,20(24),21-undecaene-5-carboxylic acid has a molecular weight of 373.37 g/mol, XLogP of 4.96, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,16-dioxa-2,21,23-triazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,10,12,14,17(25),18,20(24),21-undecaene-5-carboxylic acid is sourced from PubChem (CID 66718038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).