3,13,18-triazahexacyclo[14.6.1.02,10.04,9.011,15.019,23]tricosa-1(23),2(10),4,6,8,16,19,21-octaene-12,14-dione

C20H13N3O2 — CID 75051806

IUPAC3,13,18-triazahexacyclo[14.6.1.02,10.04,9.011,15.019,23]tricosa-1(23),2(10),4,6,8,16,19,21-octaene-12,14-dione
SMILESO=C1NC(=O)C2c3c[nH]c4cccc(c34)-c3[nH]c4ccccc4c3C12
InChIInChI=1S/C20H13N3O2/c24-19-16-11-8-21-13-7-3-5-10(14(11)13)18-15(17(16)20(25)23-19)9-4-1-2-6-12(9)22-18/h1-8,16-17,21-22H,(H,23,24,25)
InChIKeyFEHIKJHVVDDNCJ-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.15
Rot. Bonds

About 3,13,18-triazahexacyclo[14.6.1.02,10.04,9.011,15.019,23]tricosa-1(23),2(10),4,6,8,16,19,21-octaene-12,14-dione

3,13,18-triazahexacyclo[14.6.1.02,10.04,9.011,15.019,23]tricosa-1(23),2(10),4,6,8,16,19,21-octaene-12,14-dione (PubChem CID 75051806) has the molecular formula C20H13N3O2 and a molecular weight of 327.34 g/mol. Its IUPAC name is 3,13,18-triazahexacyclo[14.6.1.02,10.04,9.011,15.019,23]tricosa-1(23),2(10),4,6,8,16,19,21-octaene-12,14-dione.

Molecular Properties

Compound Name3,13,18-triazahexacyclo[14.6.1.02,10.04,9.011,15.019,23]tricosa-1(23),2(10),4,6,8,16,19,21-octaene-12,14-dione
PubChem CID75051806
Molecular FormulaC20H13N3O2
Molecular Weight327.34 g/mol
Exact Mass327.10
IUPAC Name3,13,18-triazahexacyclo[14.6.1.02,10.04,9.011,15.019,23]tricosa-1(23),2(10),4,6,8,16,19,21-octaene-12,14-dione
SMILESO=C1NC(=O)C2c3c[nH]c4cccc(c34)-c3[nH]c4ccccc4c3C12
InChIInChI=1S/C20H13N3O2/c24-19-16-11-8-21-13-7-3-5-10(14(11)13)18-15(17(16)20(25)23-19)9-4-1-2-6-12(9)22-18/h1-8,16-17,21-22H,(H,23,24,25)
InChIKeyFEHIKJHVVDDNCJ-UHFFFAOYSA-N
XLogP3.15
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3,13,18-triazahexacyclo[14.6.1.02,10.04,9.011,15.019,23]tricosa-1(23),2(10),4,6,8,16,19,21-octaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,13,18-triazahexacyclo[14.6.1.02,10.04,9.011,15.019,23]tricosa-1(23),2(10),4,6,8,16,19,21-octaene-12,14-dione?
The IUPAC name of 3,13,18-triazahexacyclo[14.6.1.02,10.04,9.011,15.019,23]tricosa-1(23),2(10),4,6,8,16,19,21-octaene-12,14-dione (CID 75051806) is 3,13,18-triazahexacyclo[14.6.1.02,10.04,9.011,15.019,23]tricosa-1(23),2(10),4,6,8,16,19,21-octaene-12,14-dione.
What is the SMILES notation for 3,13,18-triazahexacyclo[14.6.1.02,10.04,9.011,15.019,23]tricosa-1(23),2(10),4,6,8,16,19,21-octaene-12,14-dione?
The canonical SMILES for 3,13,18-triazahexacyclo[14.6.1.02,10.04,9.011,15.019,23]tricosa-1(23),2(10),4,6,8,16,19,21-octaene-12,14-dione is O=C1NC(=O)C2c3c[nH]c4cccc(c34)-c3[nH]c4ccccc4c3C12.
What is the InChIKey of 3,13,18-triazahexacyclo[14.6.1.02,10.04,9.011,15.019,23]tricosa-1(23),2(10),4,6,8,16,19,21-octaene-12,14-dione?
The InChIKey is FEHIKJHVVDDNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O2/c24-19-16-11-8-21-13-7-3-5-10(14(11)13)18-15(17(16)20(25)23-19)9-4-1-2-6-12(9)22-18/h1-8,16-17,21-22H,(H,23,24,25).
What are the key properties of 3,13,18-triazahexacyclo[14.6.1.02,10.04,9.011,15.019,23]tricosa-1(23),2(10),4,6,8,16,19,21-octaene-12,14-dione?
3,13,18-triazahexacyclo[14.6.1.02,10.04,9.011,15.019,23]tricosa-1(23),2(10),4,6,8,16,19,21-octaene-12,14-dione has a molecular weight of 327.34 g/mol, XLogP of 3.15, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13,18-triazahexacyclo[14.6.1.02,10.04,9.011,15.019,23]tricosa-1(23),2(10),4,6,8,16,19,21-octaene-12,14-dione is sourced from PubChem (CID 75051806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).