2,3-dioxa-4,5,6,7-tetrazabicyclo[22.4.0]octacosa-1(28),4,6,8,10,12,14,16,18,20,22,24,26-tridecaene

C22H20N4O2 — CID 87107451

IUPAC2,3-dioxa-4,5,6,7-tetrazabicyclo[22.4.0]octacosa-1(28),4,6,8,10,12,14,16,18,20,22,24,26-tridecaene
SMILESc1ccccccccc2ccccc2oonnnnccccccc1
InChIInChI=1S/C22H20N4O2/c1-2-4-6-8-10-12-16-20-23-24-25-26-28-27-22-19-15-14-18-21(22)17-13-11-9-7-5-3-1/h1-20H/b3-1+,4-2-,7-5+,8-6+,11-9-,12-10+,17-13-,20-16-,24-23+,26-25-
InChIKeySLUCLQURVQMTSU-CZBKLIJGSA-N
MW372.43 g/mol
LogP5.23
Rot. Bonds

About 2,3-dioxa-4,5,6,7-tetrazabicyclo[22.4.0]octacosa-1(28),4,6,8,10,12,14,16,18,20,22,24,26-tridecaene

2,3-dioxa-4,5,6,7-tetrazabicyclo[22.4.0]octacosa-1(28),4,6,8,10,12,14,16,18,20,22,24,26-tridecaene (PubChem CID 87107451) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2,3-dioxa-4,5,6,7-tetrazabicyclo[22.4.0]octacosa-1(28),4,6,8,10,12,14,16,18,20,22,24,26-tridecaene.

Molecular Properties

Compound Name2,3-dioxa-4,5,6,7-tetrazabicyclo[22.4.0]octacosa-1(28),4,6,8,10,12,14,16,18,20,22,24,26-tridecaene
PubChem CID87107451
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name2,3-dioxa-4,5,6,7-tetrazabicyclo[22.4.0]octacosa-1(28),4,6,8,10,12,14,16,18,20,22,24,26-tridecaene
SMILESc1ccccccccc2ccccc2oonnnnccccccc1
InChIInChI=1S/C22H20N4O2/c1-2-4-6-8-10-12-16-20-23-24-25-26-28-27-22-19-15-14-18-21(22)17-13-11-9-7-5-3-1/h1-20H/b3-1+,4-2-,7-5+,8-6+,11-9-,12-10+,17-13-,20-16-,24-23+,26-25-
InChIKeySLUCLQURVQMTSU-CZBKLIJGSA-N
XLogP5.23
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.43
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,3-dioxa-4,5,6,7-tetrazabicyclo[22.4.0]octacosa-1(28),4,6,8,10,12,14,16,18,20,22,24,26-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dioxa-4,5,6,7-tetrazabicyclo[22.4.0]octacosa-1(28),4,6,8,10,12,14,16,18,20,22,24,26-tridecaene?
The IUPAC name of 2,3-dioxa-4,5,6,7-tetrazabicyclo[22.4.0]octacosa-1(28),4,6,8,10,12,14,16,18,20,22,24,26-tridecaene (CID 87107451) is 2,3-dioxa-4,5,6,7-tetrazabicyclo[22.4.0]octacosa-1(28),4,6,8,10,12,14,16,18,20,22,24,26-tridecaene.
What is the SMILES notation for 2,3-dioxa-4,5,6,7-tetrazabicyclo[22.4.0]octacosa-1(28),4,6,8,10,12,14,16,18,20,22,24,26-tridecaene?
The canonical SMILES for 2,3-dioxa-4,5,6,7-tetrazabicyclo[22.4.0]octacosa-1(28),4,6,8,10,12,14,16,18,20,22,24,26-tridecaene is c1ccccccccc2ccccc2oonnnnccccccc1.
What is the InChIKey of 2,3-dioxa-4,5,6,7-tetrazabicyclo[22.4.0]octacosa-1(28),4,6,8,10,12,14,16,18,20,22,24,26-tridecaene?
The InChIKey is SLUCLQURVQMTSU-CZBKLIJGSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-2-4-6-8-10-12-16-20-23-24-25-26-28-27-22-19-15-14-18-21(22)17-13-11-9-7-5-3-1/h1-20H/b3-1+,4-2-,7-5+,8-6+,11-9-,12-10+,17-13-,20-16-,24-23+,26-25-.
What are the key properties of 2,3-dioxa-4,5,6,7-tetrazabicyclo[22.4.0]octacosa-1(28),4,6,8,10,12,14,16,18,20,22,24,26-tridecaene?
2,3-dioxa-4,5,6,7-tetrazabicyclo[22.4.0]octacosa-1(28),4,6,8,10,12,14,16,18,20,22,24,26-tridecaene has a molecular weight of 372.43 g/mol, XLogP of 5.23, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioxa-4,5,6,7-tetrazabicyclo[22.4.0]octacosa-1(28),4,6,8,10,12,14,16,18,20,22,24,26-tridecaene is sourced from PubChem (CID 87107451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).