18-azaoctacyclo[17.11.1.14,12.02,17.05,10.023,31.025,30.016,32]dotriaconta-1,3,5,7,9,12,14,16(32),17,19,21,23(31),25,27,29-pentadecaene-11,24-dione

C31H15NO2 — CID 6453001

IUPAC18-azaoctacyclo[17.11.1.14,12.02,17.05,10.023,31.025,30.016,32]dotriaconta-1,3,5,7,9,12,14,16(32),17,19,21,23(31),25,27,29-pentadecaene-11,24-dione
SMILESO=c1c2ccccc2c2cc3c(nc4cccc5c(=O)c6ccccc6c3c45)c3cccc1c23
InChIInChI=1S/C31H15NO2/c33-30-18-9-3-1-7-16(18)23-15-24-27-17-8-2-4-10-19(17)31(34)22-13-6-14-25(28(22)27)32-29(24)20-11-5-12-21(30)26(20)23/h1-15H
InChIKeyQGCBXDYRQDABNB-UHFFFAOYSA-N
MW433.47 g/mol
LogP6.75
Rot. Bonds

About 18-azaoctacyclo[17.11.1.14,12.02,17.05,10.023,31.025,30.016,32]dotriaconta-1,3,5,7,9,12,14,16(32),17,19,21,23(31),25,27,29-pentadecaene-11,24-dione

18-azaoctacyclo[17.11.1.14,12.02,17.05,10.023,31.025,30.016,32]dotriaconta-1,3,5,7,9,12,14,16(32),17,19,21,23(31),25,27,29-pentadecaene-11,24-dione (PubChem CID 6453001) has the molecular formula C31H15NO2 and a molecular weight of 433.47 g/mol. Its IUPAC name is 18-azaoctacyclo[17.11.1.14,12.02,17.05,10.023,31.025,30.016,32]dotriaconta-1,3,5,7,9,12,14,16(32),17,19,21,23(31),25,27,29-pentadecaene-11,24-dione.

Molecular Properties

Compound Name18-azaoctacyclo[17.11.1.14,12.02,17.05,10.023,31.025,30.016,32]dotriaconta-1,3,5,7,9,12,14,16(32),17,19,21,23(31),25,27,29-pentadecaene-11,24-dione
PubChem CID6453001
Molecular FormulaC31H15NO2
Molecular Weight433.47 g/mol
Exact Mass433.11
IUPAC Name18-azaoctacyclo[17.11.1.14,12.02,17.05,10.023,31.025,30.016,32]dotriaconta-1,3,5,7,9,12,14,16(32),17,19,21,23(31),25,27,29-pentadecaene-11,24-dione
SMILESO=c1c2ccccc2c2cc3c(nc4cccc5c(=O)c6ccccc6c3c45)c3cccc1c23
InChIInChI=1S/C31H15NO2/c33-30-18-9-3-1-7-16(18)23-15-24-27-17-8-2-4-10-19(17)31(34)22-13-6-14-25(28(22)27)32-29(24)20-11-5-12-21(30)26(20)23/h1-15H
InChIKeyQGCBXDYRQDABNB-UHFFFAOYSA-N
XLogP6.75
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18-azaoctacyclo[17.11.1.14,12.02,17.05,10.023,31.025,30.016,32]dotriaconta-1,3,5,7,9,12,14,16(32),17,19,21,23(31),25,27,29-pentadecaene-11,24-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-azaoctacyclo[17.11.1.14,12.02,17.05,10.023,31.025,30.016,32]dotriaconta-1,3,5,7,9,12,14,16(32),17,19,21,23(31),25,27,29-pentadecaene-11,24-dione?
The IUPAC name of 18-azaoctacyclo[17.11.1.14,12.02,17.05,10.023,31.025,30.016,32]dotriaconta-1,3,5,7,9,12,14,16(32),17,19,21,23(31),25,27,29-pentadecaene-11,24-dione (CID 6453001) is 18-azaoctacyclo[17.11.1.14,12.02,17.05,10.023,31.025,30.016,32]dotriaconta-1,3,5,7,9,12,14,16(32),17,19,21,23(31),25,27,29-pentadecaene-11,24-dione.
What is the SMILES notation for 18-azaoctacyclo[17.11.1.14,12.02,17.05,10.023,31.025,30.016,32]dotriaconta-1,3,5,7,9,12,14,16(32),17,19,21,23(31),25,27,29-pentadecaene-11,24-dione?
The canonical SMILES for 18-azaoctacyclo[17.11.1.14,12.02,17.05,10.023,31.025,30.016,32]dotriaconta-1,3,5,7,9,12,14,16(32),17,19,21,23(31),25,27,29-pentadecaene-11,24-dione is O=c1c2ccccc2c2cc3c(nc4cccc5c(=O)c6ccccc6c3c45)c3cccc1c23.
What is the InChIKey of 18-azaoctacyclo[17.11.1.14,12.02,17.05,10.023,31.025,30.016,32]dotriaconta-1,3,5,7,9,12,14,16(32),17,19,21,23(31),25,27,29-pentadecaene-11,24-dione?
The InChIKey is QGCBXDYRQDABNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H15NO2/c33-30-18-9-3-1-7-16(18)23-15-24-27-17-8-2-4-10-19(17)31(34)22-13-6-14-25(28(22)27)32-29(24)20-11-5-12-21(30)26(20)23/h1-15H.
What are the key properties of 18-azaoctacyclo[17.11.1.14,12.02,17.05,10.023,31.025,30.016,32]dotriaconta-1,3,5,7,9,12,14,16(32),17,19,21,23(31),25,27,29-pentadecaene-11,24-dione?
18-azaoctacyclo[17.11.1.14,12.02,17.05,10.023,31.025,30.016,32]dotriaconta-1,3,5,7,9,12,14,16(32),17,19,21,23(31),25,27,29-pentadecaene-11,24-dione has a molecular weight of 433.47 g/mol, XLogP of 6.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-azaoctacyclo[17.11.1.14,12.02,17.05,10.023,31.025,30.016,32]dotriaconta-1,3,5,7,9,12,14,16(32),17,19,21,23(31),25,27,29-pentadecaene-11,24-dione is sourced from PubChem (CID 6453001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).