2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide

C21H20N4O2 — CID 66750666

IUPAC2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide
SMILESNC(=O)c1cccccccccccc2ccccc2o[nH]nncc1
InChIInChI=1S/C21H20N4O2/c22-21(26)19-14-9-7-5-3-1-2-4-6-8-12-18-13-10-11-15-20(18)27-25-24-23-17-16-19/h1-17H,(H2,22,26)(H,23,25)/b2-1-,5-3-,6-4-,9-7-,12-8-,17-16+,19-14-
InChIKeyZWESYMFYOBKMLA-CBNVCDERSA-N
MW360.42 g/mol
LogP4.15
Rot. Bonds1

About 2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide

2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide (PubChem CID 66750666) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide.

Molecular Properties

Compound Name2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide
PubChem CID66750666
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide
SMILESNC(=O)c1cccccccccccc2ccccc2o[nH]nncc1
InChIInChI=1S/C21H20N4O2/c22-21(26)19-14-9-7-5-3-1-2-4-6-8-12-18-13-10-11-15-20(18)27-25-24-23-17-16-19/h1-17H,(H2,22,26)(H,23,25)/b2-1-,5-3-,6-4-,9-7-,12-8-,17-16+,19-14-
InChIKeyZWESYMFYOBKMLA-CBNVCDERSA-N
XLogP4.15
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide?
The IUPAC name of 2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide (CID 66750666) is 2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide.
What is the SMILES notation for 2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide?
The canonical SMILES for 2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide is NC(=O)c1cccccccccccc2ccccc2o[nH]nncc1.
What is the InChIKey of 2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide?
The InChIKey is ZWESYMFYOBKMLA-CBNVCDERSA-N. The full InChI is InChI=1S/C21H20N4O2/c22-21(26)19-14-9-7-5-3-1-2-4-6-8-12-18-13-10-11-15-20(18)27-25-24-23-17-16-19/h1-17H,(H2,22,26)(H,23,25)/b2-1-,5-3-,6-4-,9-7-,12-8-,17-16+,19-14-.
What are the key properties of 2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide?
2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide has a molecular weight of 360.42 g/mol, XLogP of 4.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide is sourced from PubChem (CID 66750666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).