3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2,4,8,10,12,14,18(22),19-nonaene-7,17-dione

C18H8N4O2 — CID 59348106

IUPAC3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2,4,8,10,12,14,18(22),19-nonaene-7,17-dione
SMILESO=c1c2ccc3c4c(ccc(c24)c2nccn12)c(=O)n1ccnc31
InChIInChI=1S/C18H8N4O2/c23-17-11-3-1-9-13-12(18(24)21-7-5-19-15(9)21)4-2-10(14(11)13)16-20-6-8-22(16)17/h1-8H
InChIKeyLOFBMSVUFSKZLI-UHFFFAOYSA-N
MW312.29 g/mol
LogP2.04
Rot. Bonds

About 3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2,4,8,10,12,14,18(22),19-nonaene-7,17-dione

3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2,4,8,10,12,14,18(22),19-nonaene-7,17-dione (PubChem CID 59348106) has the molecular formula C18H8N4O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is 3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2,4,8,10,12,14,18(22),19-nonaene-7,17-dione.

Molecular Properties

Compound Name3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2,4,8,10,12,14,18(22),19-nonaene-7,17-dione
PubChem CID59348106
Molecular FormulaC18H8N4O2
Molecular Weight312.29 g/mol
Exact Mass312.06
IUPAC Name3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2,4,8,10,12,14,18(22),19-nonaene-7,17-dione
SMILESO=c1c2ccc3c4c(ccc(c24)c2nccn12)c(=O)n1ccnc31
InChIInChI=1S/C18H8N4O2/c23-17-11-3-1-9-13-12(18(24)21-7-5-19-15(9)21)4-2-10(14(11)13)16-20-6-8-22(16)17/h1-8H
InChIKeyLOFBMSVUFSKZLI-UHFFFAOYSA-N
XLogP2.04
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2,4,8,10,12,14,18(22),19-nonaene-7,17-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2,4,8,10,12,14,18(22),19-nonaene-7,17-dione?
The IUPAC name of 3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2,4,8,10,12,14,18(22),19-nonaene-7,17-dione (CID 59348106) is 3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2,4,8,10,12,14,18(22),19-nonaene-7,17-dione.
What is the SMILES notation for 3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2,4,8,10,12,14,18(22),19-nonaene-7,17-dione?
The canonical SMILES for 3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2,4,8,10,12,14,18(22),19-nonaene-7,17-dione is O=c1c2ccc3c4c(ccc(c24)c2nccn12)c(=O)n1ccnc31.
What is the InChIKey of 3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2,4,8,10,12,14,18(22),19-nonaene-7,17-dione?
The InChIKey is LOFBMSVUFSKZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8N4O2/c23-17-11-3-1-9-13-12(18(24)21-7-5-19-15(9)21)4-2-10(14(11)13)16-20-6-8-22(16)17/h1-8H.
What are the key properties of 3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2,4,8,10,12,14,18(22),19-nonaene-7,17-dione?
3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2,4,8,10,12,14,18(22),19-nonaene-7,17-dione has a molecular weight of 312.29 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2,4,8,10,12,14,18(22),19-nonaene-7,17-dione is sourced from PubChem (CID 59348106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).