2-oxa-3,4,5,6,7-pentazabicyclo[20.4.0]hexacosa-1(26),6,8,10,12,14,16,18,20,22,24-undecaene-4-carbonitrile

C21H20N6O — CID 66686850

IUPAC2-oxa-3,4,5,6,7-pentazabicyclo[20.4.0]hexacosa-1(26),6,8,10,12,14,16,18,20,22,24-undecaene-4-carbonitrile
SMILESN#Cn1[nH]nnccccccccccccccc2ccccc2o[nH]1
InChIInChI=1S/C21H20N6O/c22-19-27-25-24-23-18-14-10-8-6-4-2-1-3-5-7-9-11-15-20-16-12-13-17-21(20)28-26-27/h1-18,26H,(H,23,25)/b2-1+,5-3+,6-4-,9-7+,10-8+,15-11+,18-14+
InChIKeyYWXHXZNPOIRVGG-SQVCPQDLSA-N
MW372.43 g/mol
LogP4.63
Rot. Bonds

About 2-oxa-3,4,5,6,7-pentazabicyclo[20.4.0]hexacosa-1(26),6,8,10,12,14,16,18,20,22,24-undecaene-4-carbonitrile

2-oxa-3,4,5,6,7-pentazabicyclo[20.4.0]hexacosa-1(26),6,8,10,12,14,16,18,20,22,24-undecaene-4-carbonitrile (PubChem CID 66686850) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-oxa-3,4,5,6,7-pentazabicyclo[20.4.0]hexacosa-1(26),6,8,10,12,14,16,18,20,22,24-undecaene-4-carbonitrile.

Molecular Properties

Compound Name2-oxa-3,4,5,6,7-pentazabicyclo[20.4.0]hexacosa-1(26),6,8,10,12,14,16,18,20,22,24-undecaene-4-carbonitrile
PubChem CID66686850
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name2-oxa-3,4,5,6,7-pentazabicyclo[20.4.0]hexacosa-1(26),6,8,10,12,14,16,18,20,22,24-undecaene-4-carbonitrile
SMILESN#Cn1[nH]nnccccccccccccccc2ccccc2o[nH]1
InChIInChI=1S/C21H20N6O/c22-19-27-25-24-23-18-14-10-8-6-4-2-1-3-5-7-9-11-15-20-16-12-13-17-21(20)28-26-27/h1-18,26H,(H,23,25)/b2-1+,5-3+,6-4-,9-7+,10-8+,15-11+,18-14+
InChIKeyYWXHXZNPOIRVGG-SQVCPQDLSA-N
XLogP4.63
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-oxa-3,4,5,6,7-pentazabicyclo[20.4.0]hexacosa-1(26),6,8,10,12,14,16,18,20,22,24-undecaene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-oxa-3,4,5,6,7-pentazabicyclo[20.4.0]hexacosa-1(26),6,8,10,12,14,16,18,20,22,24-undecaene-4-carbonitrile?
The IUPAC name of 2-oxa-3,4,5,6,7-pentazabicyclo[20.4.0]hexacosa-1(26),6,8,10,12,14,16,18,20,22,24-undecaene-4-carbonitrile (CID 66686850) is 2-oxa-3,4,5,6,7-pentazabicyclo[20.4.0]hexacosa-1(26),6,8,10,12,14,16,18,20,22,24-undecaene-4-carbonitrile.
What is the SMILES notation for 2-oxa-3,4,5,6,7-pentazabicyclo[20.4.0]hexacosa-1(26),6,8,10,12,14,16,18,20,22,24-undecaene-4-carbonitrile?
The canonical SMILES for 2-oxa-3,4,5,6,7-pentazabicyclo[20.4.0]hexacosa-1(26),6,8,10,12,14,16,18,20,22,24-undecaene-4-carbonitrile is N#Cn1[nH]nnccccccccccccccc2ccccc2o[nH]1.
What is the InChIKey of 2-oxa-3,4,5,6,7-pentazabicyclo[20.4.0]hexacosa-1(26),6,8,10,12,14,16,18,20,22,24-undecaene-4-carbonitrile?
The InChIKey is YWXHXZNPOIRVGG-SQVCPQDLSA-N. The full InChI is InChI=1S/C21H20N6O/c22-19-27-25-24-23-18-14-10-8-6-4-2-1-3-5-7-9-11-15-20-16-12-13-17-21(20)28-26-27/h1-18,26H,(H,23,25)/b2-1+,5-3+,6-4-,9-7+,10-8+,15-11+,18-14+.
What are the key properties of 2-oxa-3,4,5,6,7-pentazabicyclo[20.4.0]hexacosa-1(26),6,8,10,12,14,16,18,20,22,24-undecaene-4-carbonitrile?
2-oxa-3,4,5,6,7-pentazabicyclo[20.4.0]hexacosa-1(26),6,8,10,12,14,16,18,20,22,24-undecaene-4-carbonitrile has a molecular weight of 372.43 g/mol, XLogP of 4.63, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-3,4,5,6,7-pentazabicyclo[20.4.0]hexacosa-1(26),6,8,10,12,14,16,18,20,22,24-undecaene-4-carbonitrile is sourced from PubChem (CID 66686850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).