1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-8,14,22-trione

C21H9NO3 — CID 10892649

IUPAC1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-8,14,22-trione
SMILESO=c1c2cccc3c(=O)c4cccc5c(=O)c6cccc1c6n(c23)c45
InChIInChI=1S/C21H9NO3/c23-19-10-4-1-5-11-16(10)22-17-12(19)6-2-8-14(17)21(25)15-9-3-7-13(18(15)22)20(11)24/h1-9H
InChIKeyIMRRNSVROUUREO-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.95
Rot. Bonds

About 1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-8,14,22-trione

1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-8,14,22-trione (PubChem CID 10892649) has the molecular formula C21H9NO3 and a molecular weight of 323.31 g/mol. Its IUPAC name is 1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-8,14,22-trione.

Molecular Properties

Compound Name1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-8,14,22-trione
PubChem CID10892649
Molecular FormulaC21H9NO3
Molecular Weight323.31 g/mol
Exact Mass323.06
IUPAC Name1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-8,14,22-trione
SMILESO=c1c2cccc3c(=O)c4cccc5c(=O)c6cccc1c6n(c23)c45
InChIInChI=1S/C21H9NO3/c23-19-10-4-1-5-11-16(10)22-17-12(19)6-2-8-14(17)21(25)15-9-3-7-13(18(15)22)20(11)24/h1-9H
InChIKeyIMRRNSVROUUREO-UHFFFAOYSA-N
XLogP2.95
TPSA55.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-8,14,22-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-8,14,22-trione?
The IUPAC name of 1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-8,14,22-trione (CID 10892649) is 1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-8,14,22-trione.
What is the SMILES notation for 1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-8,14,22-trione?
The canonical SMILES for 1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-8,14,22-trione is O=c1c2cccc3c(=O)c4cccc5c(=O)c6cccc1c6n(c23)c45.
What is the InChIKey of 1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-8,14,22-trione?
The InChIKey is IMRRNSVROUUREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9NO3/c23-19-10-4-1-5-11-16(10)22-17-12(19)6-2-8-14(17)21(25)15-9-3-7-13(18(15)22)20(11)24/h1-9H.
What are the key properties of 1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-8,14,22-trione?
1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-8,14,22-trione has a molecular weight of 323.31 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-8,14,22-trione is sourced from PubChem (CID 10892649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).