16-chloro-9,17,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione

C16H10ClN3O2 — CID 23726078

IUPAC16-chloro-9,17,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione
SMILESO=C1NC(=O)c2c1c1c(c3[nH]c4nc(Cl)ccc4c23)CCC1
InChIInChI=1S/C16H10ClN3O2/c17-9-5-4-8-10-12-11(15(21)20-16(12)22)6-2-1-3-7(6)13(10)19-14(8)18-9/h4-5H,1-3H2,(H,18,19)(H,20,21,22)
InChIKeyINUJEAITJYQLTF-UHFFFAOYSA-N
MW311.73 g/mol
LogP2.74
Rot. Bonds

About 16-chloro-9,17,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione

16-chloro-9,17,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione (PubChem CID 23726078) has the molecular formula C16H10ClN3O2 and a molecular weight of 311.73 g/mol. Its IUPAC name is 16-chloro-9,17,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione.

Molecular Properties

Compound Name16-chloro-9,17,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione
PubChem CID23726078
Molecular FormulaC16H10ClN3O2
Molecular Weight311.73 g/mol
Exact Mass311.05
IUPAC Name16-chloro-9,17,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione
SMILESO=C1NC(=O)c2c1c1c(c3[nH]c4nc(Cl)ccc4c23)CCC1
InChIInChI=1S/C16H10ClN3O2/c17-9-5-4-8-10-12-11(15(21)20-16(12)22)6-2-1-3-7(6)13(10)19-14(8)18-9/h4-5H,1-3H2,(H,18,19)(H,20,21,22)
InChIKeyINUJEAITJYQLTF-UHFFFAOYSA-N
XLogP2.74
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 16-chloro-9,17,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-chloro-9,17,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione?
The IUPAC name of 16-chloro-9,17,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione (CID 23726078) is 16-chloro-9,17,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione.
What is the SMILES notation for 16-chloro-9,17,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione?
The canonical SMILES for 16-chloro-9,17,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione is O=C1NC(=O)c2c1c1c(c3[nH]c4nc(Cl)ccc4c23)CCC1.
What is the InChIKey of 16-chloro-9,17,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione?
The InChIKey is INUJEAITJYQLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O2/c17-9-5-4-8-10-12-11(15(21)20-16(12)22)6-2-1-3-7(6)13(10)19-14(8)18-9/h4-5H,1-3H2,(H,18,19)(H,20,21,22).
What are the key properties of 16-chloro-9,17,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione?
16-chloro-9,17,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione has a molecular weight of 311.73 g/mol, XLogP of 2.74, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-9,17,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione is sourced from PubChem (CID 23726078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).