1,2-dioxa-3,4,5-triazacyclononadeca-4,6,8,10,12,14,16,18-octaene-8-carboxamide

C15H16N4O3 — CID 87195407

IUPAC1,2-dioxa-3,4,5-triazacyclononadeca-4,6,8,10,12,14,16,18-octaene-8-carboxamide
SMILESNC(=O)c1cccccccccccoo[nH]nncc1
InChIInChI=1S/C15H16N4O3/c16-15(20)14-10-8-6-4-2-1-3-5-7-9-13-21-22-19-18-17-12-11-14/h1-13H,(H2,16,20)(H,17,19)/b3-1-,4-2-,7-5-,8-6-,12-11-,13-9-,14-10+
InChIKeyWDSJZXHFDKJTPK-SBAGEORTSA-N
MW300.32 g/mol
LogP2.59
Rot. Bonds1

About 1,2-dioxa-3,4,5-triazacyclononadeca-4,6,8,10,12,14,16,18-octaene-8-carboxamide

1,2-dioxa-3,4,5-triazacyclononadeca-4,6,8,10,12,14,16,18-octaene-8-carboxamide (PubChem CID 87195407) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 1,2-dioxa-3,4,5-triazacyclononadeca-4,6,8,10,12,14,16,18-octaene-8-carboxamide.

Molecular Properties

Compound Name1,2-dioxa-3,4,5-triazacyclononadeca-4,6,8,10,12,14,16,18-octaene-8-carboxamide
PubChem CID87195407
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name1,2-dioxa-3,4,5-triazacyclononadeca-4,6,8,10,12,14,16,18-octaene-8-carboxamide
SMILESNC(=O)c1cccccccccccoo[nH]nncc1
InChIInChI=1S/C15H16N4O3/c16-15(20)14-10-8-6-4-2-1-3-5-7-9-13-21-22-19-18-17-12-11-14/h1-13H,(H2,16,20)(H,17,19)/b3-1-,4-2-,7-5-,8-6-,12-11-,13-9-,14-10+
InChIKeyWDSJZXHFDKJTPK-SBAGEORTSA-N
XLogP2.59
TPSA110.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,2-dioxa-3,4,5-triazacyclononadeca-4,6,8,10,12,14,16,18-octaene-8-carboxamide?
The IUPAC name of 1,2-dioxa-3,4,5-triazacyclononadeca-4,6,8,10,12,14,16,18-octaene-8-carboxamide (CID 87195407) is 1,2-dioxa-3,4,5-triazacyclononadeca-4,6,8,10,12,14,16,18-octaene-8-carboxamide.
What is the SMILES notation for 1,2-dioxa-3,4,5-triazacyclononadeca-4,6,8,10,12,14,16,18-octaene-8-carboxamide?
The canonical SMILES for 1,2-dioxa-3,4,5-triazacyclononadeca-4,6,8,10,12,14,16,18-octaene-8-carboxamide is NC(=O)c1cccccccccccoo[nH]nncc1.
What is the InChIKey of 1,2-dioxa-3,4,5-triazacyclononadeca-4,6,8,10,12,14,16,18-octaene-8-carboxamide?
The InChIKey is WDSJZXHFDKJTPK-SBAGEORTSA-N. The full InChI is InChI=1S/C15H16N4O3/c16-15(20)14-10-8-6-4-2-1-3-5-7-9-13-21-22-19-18-17-12-11-14/h1-13H,(H2,16,20)(H,17,19)/b3-1-,4-2-,7-5-,8-6-,12-11-,13-9-,14-10+.
What are the key properties of 1,2-dioxa-3,4,5-triazacyclononadeca-4,6,8,10,12,14,16,18-octaene-8-carboxamide?
1,2-dioxa-3,4,5-triazacyclononadeca-4,6,8,10,12,14,16,18-octaene-8-carboxamide has a molecular weight of 300.32 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dioxa-3,4,5-triazacyclononadeca-4,6,8,10,12,14,16,18-octaene-8-carboxamide is sourced from PubChem (CID 87195407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).