1,4,14-triazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione

C24H17N3O2 — CID 5330665

IUPAC1,4,14-triazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione
SMILESO=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CCCC3
InChIInChI=1S/C24H17N3O2/c28-23-18-16-13-8-1-2-10-15(13)25-20(16)22-17(19(18)24(29)26-23)14-9-5-7-12-6-3-4-11-27(22)21(12)14/h1-2,5,7-10,25H,3-4,6,11H2,(H,26,28,29)
InChIKeyQOACHGCSGQZXAL-UHFFFAOYSA-N
MW379.42 g/mol
LogP4.65
Rot. Bonds

About 1,4,14-triazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione

1,4,14-triazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione (PubChem CID 5330665) has the molecular formula C24H17N3O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1,4,14-triazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione.

Molecular Properties

Compound Name1,4,14-triazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione
PubChem CID5330665
Molecular FormulaC24H17N3O2
Molecular Weight379.42 g/mol
Exact Mass379.13
IUPAC Name1,4,14-triazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione
SMILESO=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CCCC3
InChIInChI=1S/C24H17N3O2/c28-23-18-16-13-8-1-2-10-15(13)25-20(16)22-17(19(18)24(29)26-23)14-9-5-7-12-6-3-4-11-27(22)21(12)14/h1-2,5,7-10,25H,3-4,6,11H2,(H,26,28,29)
InChIKeyQOACHGCSGQZXAL-UHFFFAOYSA-N
XLogP4.65
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,4,14-triazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4,14-triazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione?
The IUPAC name of 1,4,14-triazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione (CID 5330665) is 1,4,14-triazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione.
What is the SMILES notation for 1,4,14-triazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione?
The canonical SMILES for 1,4,14-triazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione is O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CCCC3.
What is the InChIKey of 1,4,14-triazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione?
The InChIKey is QOACHGCSGQZXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O2/c28-23-18-16-13-8-1-2-10-15(13)25-20(16)22-17(19(18)24(29)26-23)14-9-5-7-12-6-3-4-11-27(22)21(12)14/h1-2,5,7-10,25H,3-4,6,11H2,(H,26,28,29).
What are the key properties of 1,4,14-triazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione?
1,4,14-triazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione has a molecular weight of 379.42 g/mol, XLogP of 4.65, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,14-triazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione is sourced from PubChem (CID 5330665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).