3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricos-19-ene-7,12-dione

C20H27N3O2 — CID 173009462

IUPAC3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricos-19-ene-7,12-dione
SMILESO=C1CCC2NC3C4CCC5C=CNC5C4C4CNC(=O)C4C3C2C1
InChIInChI=1S/C20H27N3O2/c24-10-2-4-14-12(7-10)16-17-13(8-22-20(17)25)15-11(19(16)23-14)3-1-9-5-6-21-18(9)15/h5-6,9,11-19,21,23H,1-4,7-8H2,(H,22,25)
InChIKeyXGAGJQFKYQMJFS-UHFFFAOYSA-N
MW341.46 g/mol
LogP0.82
Rot. Bonds

About 3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricos-19-ene-7,12-dione

3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricos-19-ene-7,12-dione (PubChem CID 173009462) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricos-19-ene-7,12-dione.

Molecular Properties

Compound Name3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricos-19-ene-7,12-dione
PubChem CID173009462
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricos-19-ene-7,12-dione
SMILESO=C1CCC2NC3C4CCC5C=CNC5C4C4CNC(=O)C4C3C2C1
InChIInChI=1S/C20H27N3O2/c24-10-2-4-14-12(7-10)16-17-13(8-22-20(17)25)15-11(19(16)23-14)3-1-9-5-6-21-18(9)15/h5-6,9,11-19,21,23H,1-4,7-8H2,(H,22,25)
InChIKeyXGAGJQFKYQMJFS-UHFFFAOYSA-N
XLogP0.82
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricos-19-ene-7,12-dione?
The IUPAC name of 3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricos-19-ene-7,12-dione (CID 173009462) is 3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricos-19-ene-7,12-dione.
What is the SMILES notation for 3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricos-19-ene-7,12-dione?
The canonical SMILES for 3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricos-19-ene-7,12-dione is O=C1CCC2NC3C4CCC5C=CNC5C4C4CNC(=O)C4C3C2C1.
What is the InChIKey of 3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricos-19-ene-7,12-dione?
The InChIKey is XGAGJQFKYQMJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c24-10-2-4-14-12(7-10)16-17-13(8-22-20(17)25)15-11(19(16)23-14)3-1-9-5-6-21-18(9)15/h5-6,9,11-19,21,23H,1-4,7-8H2,(H,22,25).
What are the key properties of 3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricos-19-ene-7,12-dione?
3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricos-19-ene-7,12-dione has a molecular weight of 341.46 g/mol, XLogP of 0.82, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricos-19-ene-7,12-dione is sourced from PubChem (CID 173009462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).