14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17,19,21-decaene-12-carboxylic acid

C21H11N3O3 — CID 16750098

IUPAC14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17,19,21-decaene-12-carboxylic acid
SMILESO=C(O)C1=NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
InChIInChI=1S/C21H11N3O3/c25-20-16-14-10-6-2-4-8-12(10)23-18(14)17-13(15(16)19(24-20)21(26)27)9-5-1-3-7-11(9)22-17/h1-8,22-23H,(H,26,27)
InChIKeySXEWBRSBGGEKMP-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.98
Rot. Bonds1

About 14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17,19,21-decaene-12-carboxylic acid

14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17,19,21-decaene-12-carboxylic acid (PubChem CID 16750098) has the molecular formula C21H11N3O3 and a molecular weight of 353.34 g/mol. Its IUPAC name is 14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17,19,21-decaene-12-carboxylic acid.

Molecular Properties

Compound Name14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17,19,21-decaene-12-carboxylic acid
PubChem CID16750098
Molecular FormulaC21H11N3O3
Molecular Weight353.34 g/mol
Exact Mass353.08
IUPAC Name14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17,19,21-decaene-12-carboxylic acid
SMILESO=C(O)C1=NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
InChIInChI=1S/C21H11N3O3/c25-20-16-14-10-6-2-4-8-12(10)23-18(14)17-13(15(16)19(24-20)21(26)27)9-5-1-3-7-11(9)22-17/h1-8,22-23H,(H,26,27)
InChIKeySXEWBRSBGGEKMP-UHFFFAOYSA-N
XLogP3.98
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17,19,21-decaene-12-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17,19,21-decaene-12-carboxylic acid?
The IUPAC name of 14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17,19,21-decaene-12-carboxylic acid (CID 16750098) is 14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17,19,21-decaene-12-carboxylic acid.
What is the SMILES notation for 14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17,19,21-decaene-12-carboxylic acid?
The canonical SMILES for 14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17,19,21-decaene-12-carboxylic acid is O=C(O)C1=NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21.
What is the InChIKey of 14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17,19,21-decaene-12-carboxylic acid?
The InChIKey is SXEWBRSBGGEKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11N3O3/c25-20-16-14-10-6-2-4-8-12(10)23-18(14)17-13(15(16)19(24-20)21(26)27)9-5-1-3-7-11(9)22-17/h1-8,22-23H,(H,26,27).
What are the key properties of 14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17,19,21-decaene-12-carboxylic acid?
14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17,19,21-decaene-12-carboxylic acid has a molecular weight of 353.34 g/mol, XLogP of 3.98, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17,19,21-decaene-12-carboxylic acid is sourced from PubChem (CID 16750098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).