5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene

C20H19N3O — CID 159126509

IUPAC5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene
SMILESC1=CC=Cc2ccccc2C=NCOC=C/C=N\C=C/N=C/C=C1
InChIInChI=1S/C20H19N3O/c1-2-4-9-19-10-5-6-11-20(19)17-23-18-24-16-8-13-22-15-14-21-12-7-3-1/h1-17H,18H2/b2-1?,7-3?,9-4?,15-14?,16-8?,21-12+,22-13-,23-17?
InChIKeyGSGGFGOTUUIMHX-VCKAGPBBSA-N
MW317.39 g/mol
LogP4.35
Rot. Bonds

About 5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene

5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene (PubChem CID 159126509) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene.

Molecular Properties

Compound Name5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene
PubChem CID159126509
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene
SMILESC1=CC=Cc2ccccc2C=NCOC=C/C=N\C=C/N=C/C=C1
InChIInChI=1S/C20H19N3O/c1-2-4-9-19-10-5-6-11-20(19)17-23-18-24-16-8-13-22-15-14-21-12-7-3-1/h1-17H,18H2/b2-1?,7-3?,9-4?,15-14?,16-8?,21-12+,22-13-,23-17?
InChIKeyGSGGFGOTUUIMHX-VCKAGPBBSA-N
XLogP4.35
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene?
The IUPAC name of 5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene (CID 159126509) is 5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene.
What is the SMILES notation for 5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene?
The canonical SMILES for 5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene is C1=CC=Cc2ccccc2C=NCOC=C/C=N\C=C/N=C/C=C1.
What is the InChIKey of 5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene?
The InChIKey is GSGGFGOTUUIMHX-VCKAGPBBSA-N. The full InChI is InChI=1S/C20H19N3O/c1-2-4-9-19-10-5-6-11-20(19)17-23-18-24-16-8-13-22-15-14-21-12-7-3-1/h1-17H,18H2/b2-1?,7-3?,9-4?,15-14?,16-8?,21-12+,22-13-,23-17?.
What are the key properties of 5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene?
5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene has a molecular weight of 317.39 g/mol, XLogP of 4.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxa-3,9,12-triazabicyclo[18.4.0]tetracosa-1(24),2,6,8,10,12,14,16,18,20,22-undecaene is sourced from PubChem (CID 159126509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).