2,3-dioxa-4,5,6,7-tetrazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene

C21H20N4O2 — CID 87107413

IUPAC2,3-dioxa-4,5,6,7-tetrazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene
SMILESc1cccccccnnn[nH]ooc2ccccc2ccccccc1
InChIInChI=1S/C21H20N4O2/c1-2-4-6-8-10-12-16-20-17-13-14-18-21(20)26-27-25-24-23-22-19-15-11-9-7-5-3-1/h1-19H,(H,23,25)/b2-1+,5-3-,6-4+,9-7+,10-8-,15-11+,16-12-,22-19-
InChIKeyAJVQZEWGTBIWGL-IJTXRQQSSA-N
MW360.42 g/mol
LogP5.16
Rot. Bonds

About 2,3-dioxa-4,5,6,7-tetrazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene

2,3-dioxa-4,5,6,7-tetrazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene (PubChem CID 87107413) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2,3-dioxa-4,5,6,7-tetrazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene.

Molecular Properties

Compound Name2,3-dioxa-4,5,6,7-tetrazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene
PubChem CID87107413
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name2,3-dioxa-4,5,6,7-tetrazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene
SMILESc1cccccccnnn[nH]ooc2ccccc2ccccccc1
InChIInChI=1S/C21H20N4O2/c1-2-4-6-8-10-12-16-20-17-13-14-18-21(20)26-27-25-24-23-22-19-15-11-9-7-5-3-1/h1-19H,(H,23,25)/b2-1+,5-3-,6-4+,9-7+,10-8-,15-11+,16-12-,22-19-
InChIKeyAJVQZEWGTBIWGL-IJTXRQQSSA-N
XLogP5.16
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.42
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,3-dioxa-4,5,6,7-tetrazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dioxa-4,5,6,7-tetrazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene?
The IUPAC name of 2,3-dioxa-4,5,6,7-tetrazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene (CID 87107413) is 2,3-dioxa-4,5,6,7-tetrazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene.
What is the SMILES notation for 2,3-dioxa-4,5,6,7-tetrazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene?
The canonical SMILES for 2,3-dioxa-4,5,6,7-tetrazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene is c1cccccccnnn[nH]ooc2ccccc2ccccccc1.
What is the InChIKey of 2,3-dioxa-4,5,6,7-tetrazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene?
The InChIKey is AJVQZEWGTBIWGL-IJTXRQQSSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-2-4-6-8-10-12-16-20-17-13-14-18-21(20)26-27-25-24-23-22-19-15-11-9-7-5-3-1/h1-19H,(H,23,25)/b2-1+,5-3-,6-4+,9-7+,10-8-,15-11+,16-12-,22-19-.
What are the key properties of 2,3-dioxa-4,5,6,7-tetrazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene?
2,3-dioxa-4,5,6,7-tetrazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene has a molecular weight of 360.42 g/mol, XLogP of 5.16, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioxa-4,5,6,7-tetrazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene is sourced from PubChem (CID 87107413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).