2-oxa-3,4,5-triazabicyclo[11.4.0]heptadeca-1(13),3,5,7,9,11,14,16-octaene-15-carboxamide

C14H12N4O2 — CID 150575374

IUPAC2-oxa-3,4,5-triazabicyclo[11.4.0]heptadeca-1(13),3,5,7,9,11,14,16-octaene-15-carboxamide
SMILESNC(=O)c1ccc2onnncccccccc2c1
InChIInChI=1S/C14H12N4O2/c15-14(19)12-7-8-13-11(10-12)6-4-2-1-3-5-9-16-17-18-20-13/h1-10H,(H2,15,19)/b2-1+,5-3-,6-4-,16-9+,18-17-
InChIKeyIMRRWCRVCWSQQJ-GCWZHHPUSA-N
MW268.28 g/mol
LogP1.97
Rot. Bonds1

About 2-oxa-3,4,5-triazabicyclo[11.4.0]heptadeca-1(13),3,5,7,9,11,14,16-octaene-15-carboxamide

2-oxa-3,4,5-triazabicyclo[11.4.0]heptadeca-1(13),3,5,7,9,11,14,16-octaene-15-carboxamide (PubChem CID 150575374) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-oxa-3,4,5-triazabicyclo[11.4.0]heptadeca-1(13),3,5,7,9,11,14,16-octaene-15-carboxamide.

Molecular Properties

Compound Name2-oxa-3,4,5-triazabicyclo[11.4.0]heptadeca-1(13),3,5,7,9,11,14,16-octaene-15-carboxamide
PubChem CID150575374
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name2-oxa-3,4,5-triazabicyclo[11.4.0]heptadeca-1(13),3,5,7,9,11,14,16-octaene-15-carboxamide
SMILESNC(=O)c1ccc2onnncccccccc2c1
InChIInChI=1S/C14H12N4O2/c15-14(19)12-7-8-13-11(10-12)6-4-2-1-3-5-9-16-17-18-20-13/h1-10H,(H2,15,19)/b2-1+,5-3-,6-4-,16-9+,18-17-
InChIKeyIMRRWCRVCWSQQJ-GCWZHHPUSA-N
XLogP1.97
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-oxa-3,4,5-triazabicyclo[11.4.0]heptadeca-1(13),3,5,7,9,11,14,16-octaene-15-carboxamide?
The IUPAC name of 2-oxa-3,4,5-triazabicyclo[11.4.0]heptadeca-1(13),3,5,7,9,11,14,16-octaene-15-carboxamide (CID 150575374) is 2-oxa-3,4,5-triazabicyclo[11.4.0]heptadeca-1(13),3,5,7,9,11,14,16-octaene-15-carboxamide.
What is the SMILES notation for 2-oxa-3,4,5-triazabicyclo[11.4.0]heptadeca-1(13),3,5,7,9,11,14,16-octaene-15-carboxamide?
The canonical SMILES for 2-oxa-3,4,5-triazabicyclo[11.4.0]heptadeca-1(13),3,5,7,9,11,14,16-octaene-15-carboxamide is NC(=O)c1ccc2onnncccccccc2c1.
What is the InChIKey of 2-oxa-3,4,5-triazabicyclo[11.4.0]heptadeca-1(13),3,5,7,9,11,14,16-octaene-15-carboxamide?
The InChIKey is IMRRWCRVCWSQQJ-GCWZHHPUSA-N. The full InChI is InChI=1S/C14H12N4O2/c15-14(19)12-7-8-13-11(10-12)6-4-2-1-3-5-9-16-17-18-20-13/h1-10H,(H2,15,19)/b2-1+,5-3-,6-4-,16-9+,18-17-.
What are the key properties of 2-oxa-3,4,5-triazabicyclo[11.4.0]heptadeca-1(13),3,5,7,9,11,14,16-octaene-15-carboxamide?
2-oxa-3,4,5-triazabicyclo[11.4.0]heptadeca-1(13),3,5,7,9,11,14,16-octaene-15-carboxamide has a molecular weight of 268.28 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-3,4,5-triazabicyclo[11.4.0]heptadeca-1(13),3,5,7,9,11,14,16-octaene-15-carboxamide is sourced from PubChem (CID 150575374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).