13-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1,4,6,8,11,13,15,17,19,21,23-undecaene-3,10,25-trione

C24H11NO3 — CID 19604872

IUPAC13-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1,4,6,8,11,13,15,17,19,21,23-undecaene-3,10,25-trione
SMILESO=c1c2ccccc2cc2c3ccnc3c3c(=O)c4ccccc4c(=O)c3c12
InChIInChI=1S/C24H11NO3/c26-22-13-6-2-1-5-12(13)11-17-14-9-10-25-21(14)20-19(18(17)22)23(27)15-7-3-4-8-16(15)24(20)28/h1-11H
InChIKeyLUYJPHPGYIJJMD-UHFFFAOYSA-N
MW361.36 g/mol
LogP3.80
Rot. Bonds

About 13-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1,4,6,8,11,13,15,17,19,21,23-undecaene-3,10,25-trione

13-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1,4,6,8,11,13,15,17,19,21,23-undecaene-3,10,25-trione (PubChem CID 19604872) has the molecular formula C24H11NO3 and a molecular weight of 361.36 g/mol. Its IUPAC name is 13-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1,4,6,8,11,13,15,17,19,21,23-undecaene-3,10,25-trione.

Molecular Properties

Compound Name13-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1,4,6,8,11,13,15,17,19,21,23-undecaene-3,10,25-trione
PubChem CID19604872
Molecular FormulaC24H11NO3
Molecular Weight361.36 g/mol
Exact Mass361.07
IUPAC Name13-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1,4,6,8,11,13,15,17,19,21,23-undecaene-3,10,25-trione
SMILESO=c1c2ccccc2cc2c3ccnc3c3c(=O)c4ccccc4c(=O)c3c12
InChIInChI=1S/C24H11NO3/c26-22-13-6-2-1-5-12(13)11-17-14-9-10-25-21(14)20-19(18(17)22)23(27)15-7-3-4-8-16(15)24(20)28/h1-11H
InChIKeyLUYJPHPGYIJJMD-UHFFFAOYSA-N
XLogP3.80
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1,4,6,8,11,13,15,17,19,21,23-undecaene-3,10,25-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1,4,6,8,11,13,15,17,19,21,23-undecaene-3,10,25-trione?
The IUPAC name of 13-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1,4,6,8,11,13,15,17,19,21,23-undecaene-3,10,25-trione (CID 19604872) is 13-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1,4,6,8,11,13,15,17,19,21,23-undecaene-3,10,25-trione.
What is the SMILES notation for 13-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1,4,6,8,11,13,15,17,19,21,23-undecaene-3,10,25-trione?
The canonical SMILES for 13-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1,4,6,8,11,13,15,17,19,21,23-undecaene-3,10,25-trione is O=c1c2ccccc2cc2c3ccnc3c3c(=O)c4ccccc4c(=O)c3c12.
What is the InChIKey of 13-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1,4,6,8,11,13,15,17,19,21,23-undecaene-3,10,25-trione?
The InChIKey is LUYJPHPGYIJJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H11NO3/c26-22-13-6-2-1-5-12(13)11-17-14-9-10-25-21(14)20-19(18(17)22)23(27)15-7-3-4-8-16(15)24(20)28/h1-11H.
What are the key properties of 13-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1,4,6,8,11,13,15,17,19,21,23-undecaene-3,10,25-trione?
13-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1,4,6,8,11,13,15,17,19,21,23-undecaene-3,10,25-trione has a molecular weight of 361.36 g/mol, XLogP of 3.80, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-azahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1,4,6,8,11,13,15,17,19,21,23-undecaene-3,10,25-trione is sourced from PubChem (CID 19604872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).