3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.013,17.018,22]docosa-1(21),2,4,8,10,14,16,18(22),19-nonaene-7,12-dione

C18H8N4O2 — CID 59348093

IUPAC3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.013,17.018,22]docosa-1(21),2,4,8,10,14,16,18(22),19-nonaene-7,12-dione
SMILESO=c1c2ccc3c(=O)n4ccnc4c4ccc(c2c34)c2nccn12
InChIInChI=1S/C18H8N4O2/c23-17-11-3-4-12-14-10(16-20-6-8-22(16)18(12)24)2-1-9(13(11)14)15-19-5-7-21(15)17/h1-8H
InChIKeyWHAXGLUVQQJWCX-UHFFFAOYSA-N
MW312.29 g/mol
LogP2.04
Rot. Bonds

About 3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.013,17.018,22]docosa-1(21),2,4,8,10,14,16,18(22),19-nonaene-7,12-dione

3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.013,17.018,22]docosa-1(21),2,4,8,10,14,16,18(22),19-nonaene-7,12-dione (PubChem CID 59348093) has the molecular formula C18H8N4O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is 3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.013,17.018,22]docosa-1(21),2,4,8,10,14,16,18(22),19-nonaene-7,12-dione.

Molecular Properties

Compound Name3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.013,17.018,22]docosa-1(21),2,4,8,10,14,16,18(22),19-nonaene-7,12-dione
PubChem CID59348093
Molecular FormulaC18H8N4O2
Molecular Weight312.29 g/mol
Exact Mass312.06
IUPAC Name3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.013,17.018,22]docosa-1(21),2,4,8,10,14,16,18(22),19-nonaene-7,12-dione
SMILESO=c1c2ccc3c(=O)n4ccnc4c4ccc(c2c34)c2nccn12
InChIInChI=1S/C18H8N4O2/c23-17-11-3-4-12-14-10(16-20-6-8-22(16)18(12)24)2-1-9(13(11)14)15-19-5-7-21(15)17/h1-8H
InChIKeyWHAXGLUVQQJWCX-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[9.9.2.02,6.08,21.013,17.018,22]docosa-1(21),2,4,8,10,14,16,18(22),19-nonaene-7,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.013,17.018,22]docosa-1(21),2,4,8,10,14,16,18(22),19-nonaene-7,12-dione?
The IUPAC name of 3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.013,17.018,22]docosa-1(21),2,4,8,10,14,16,18(22),19-nonaene-7,12-dione (CID 59348093) is 3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.013,17.018,22]docosa-1(21),2,4,8,10,14,16,18(22),19-nonaene-7,12-dione.
What is the SMILES notation for 3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.013,17.018,22]docosa-1(21),2,4,8,10,14,16,18(22),19-nonaene-7,12-dione?
The canonical SMILES for 3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.013,17.018,22]docosa-1(21),2,4,8,10,14,16,18(22),19-nonaene-7,12-dione is O=c1c2ccc3c(=O)n4ccnc4c4ccc(c2c34)c2nccn12.
What is the InChIKey of 3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.013,17.018,22]docosa-1(21),2,4,8,10,14,16,18(22),19-nonaene-7,12-dione?
The InChIKey is WHAXGLUVQQJWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8N4O2/c23-17-11-3-4-12-14-10(16-20-6-8-22(16)18(12)24)2-1-9(13(11)14)15-19-5-7-21(15)17/h1-8H.
What are the key properties of 3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.013,17.018,22]docosa-1(21),2,4,8,10,14,16,18(22),19-nonaene-7,12-dione?
3,6,13,16-tetrazahexacyclo[9.9.2.02,6.08,21.013,17.018,22]docosa-1(21),2,4,8,10,14,16,18(22),19-nonaene-7,12-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[9.9.2.02,6.08,21.013,17.018,22]docosa-1(21),2,4,8,10,14,16,18(22),19-nonaene-7,12-dione is sourced from PubChem (CID 59348093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).