1,4,14-triazaheptacyclo[16.6.1.02,17.03,11.05,10.012,16.022,25]pentacosa-2,5,7,9,11,16,18,20,22(25)-nonaene-13,15-dione

C22H13N3O2 — CID 5330664

IUPAC1,4,14-triazaheptacyclo[16.6.1.02,17.03,11.05,10.012,16.022,25]pentacosa-2,5,7,9,11,16,18,20,22(25)-nonaene-13,15-dione
SMILESO=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CC3
InChIInChI=1S/C22H13N3O2/c26-21-16-14-11-5-1-2-7-13(11)23-18(14)20-15(17(16)22(27)24-21)12-6-3-4-10-8-9-25(20)19(10)12/h1-7,23H,8-9H2,(H,24,26,27)
InChIKeyWWRRUUZFYZQGIO-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.87
Rot. Bonds

About 1,4,14-triazaheptacyclo[16.6.1.02,17.03,11.05,10.012,16.022,25]pentacosa-2,5,7,9,11,16,18,20,22(25)-nonaene-13,15-dione

1,4,14-triazaheptacyclo[16.6.1.02,17.03,11.05,10.012,16.022,25]pentacosa-2,5,7,9,11,16,18,20,22(25)-nonaene-13,15-dione (PubChem CID 5330664) has the molecular formula C22H13N3O2 and a molecular weight of 351.37 g/mol. Its IUPAC name is 1,4,14-triazaheptacyclo[16.6.1.02,17.03,11.05,10.012,16.022,25]pentacosa-2,5,7,9,11,16,18,20,22(25)-nonaene-13,15-dione.

Molecular Properties

Compound Name1,4,14-triazaheptacyclo[16.6.1.02,17.03,11.05,10.012,16.022,25]pentacosa-2,5,7,9,11,16,18,20,22(25)-nonaene-13,15-dione
PubChem CID5330664
Molecular FormulaC22H13N3O2
Molecular Weight351.37 g/mol
Exact Mass351.10
IUPAC Name1,4,14-triazaheptacyclo[16.6.1.02,17.03,11.05,10.012,16.022,25]pentacosa-2,5,7,9,11,16,18,20,22(25)-nonaene-13,15-dione
SMILESO=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CC3
InChIInChI=1S/C22H13N3O2/c26-21-16-14-11-5-1-2-7-13(11)23-18(14)20-15(17(16)22(27)24-21)12-6-3-4-10-8-9-25(20)19(10)12/h1-7,23H,8-9H2,(H,24,26,27)
InChIKeyWWRRUUZFYZQGIO-UHFFFAOYSA-N
XLogP3.87
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,4,14-triazaheptacyclo[16.6.1.02,17.03,11.05,10.012,16.022,25]pentacosa-2,5,7,9,11,16,18,20,22(25)-nonaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4,14-triazaheptacyclo[16.6.1.02,17.03,11.05,10.012,16.022,25]pentacosa-2,5,7,9,11,16,18,20,22(25)-nonaene-13,15-dione?
The IUPAC name of 1,4,14-triazaheptacyclo[16.6.1.02,17.03,11.05,10.012,16.022,25]pentacosa-2,5,7,9,11,16,18,20,22(25)-nonaene-13,15-dione (CID 5330664) is 1,4,14-triazaheptacyclo[16.6.1.02,17.03,11.05,10.012,16.022,25]pentacosa-2,5,7,9,11,16,18,20,22(25)-nonaene-13,15-dione.
What is the SMILES notation for 1,4,14-triazaheptacyclo[16.6.1.02,17.03,11.05,10.012,16.022,25]pentacosa-2,5,7,9,11,16,18,20,22(25)-nonaene-13,15-dione?
The canonical SMILES for 1,4,14-triazaheptacyclo[16.6.1.02,17.03,11.05,10.012,16.022,25]pentacosa-2,5,7,9,11,16,18,20,22(25)-nonaene-13,15-dione is O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CC3.
What is the InChIKey of 1,4,14-triazaheptacyclo[16.6.1.02,17.03,11.05,10.012,16.022,25]pentacosa-2,5,7,9,11,16,18,20,22(25)-nonaene-13,15-dione?
The InChIKey is WWRRUUZFYZQGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3O2/c26-21-16-14-11-5-1-2-7-13(11)23-18(14)20-15(17(16)22(27)24-21)12-6-3-4-10-8-9-25(20)19(10)12/h1-7,23H,8-9H2,(H,24,26,27).
What are the key properties of 1,4,14-triazaheptacyclo[16.6.1.02,17.03,11.05,10.012,16.022,25]pentacosa-2,5,7,9,11,16,18,20,22(25)-nonaene-13,15-dione?
1,4,14-triazaheptacyclo[16.6.1.02,17.03,11.05,10.012,16.022,25]pentacosa-2,5,7,9,11,16,18,20,22(25)-nonaene-13,15-dione has a molecular weight of 351.37 g/mol, XLogP of 3.87, 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[16.6.1.02,17.03,11.05,10.012,16.022,25]pentacosa-2,5,7,9,11,16,18,20,22(25)-nonaene-13,15-dione is sourced from PubChem (CID 5330664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).