1-(3-benzoyl-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-5-yl)ethanone

C24H16N2O2 — CID 15373756

IUPAC1-(3-benzoyl-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-5-yl)ethanone
SMILESCC(=O)c1cc(C(=O)c2ccccc2)n2c3ccccc3c3cccnc3c12
InChIInChI=1S/C24H16N2O2/c1-15(27)19-14-21(24(28)16-8-3-2-4-9-16)26-20-12-6-5-10-17(20)18-11-7-13-25-22(18)23(19)26/h2-14H,1H3
InChIKeyAKVLIVUOQYNZDU-UHFFFAOYSA-N
MW364.40 g/mol
LogP5.07
Rot. Bonds3

About 1-(3-benzoyl-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-5-yl)ethanone

1-(3-benzoyl-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-5-yl)ethanone (PubChem CID 15373756) has the molecular formula C24H16N2O2 and a molecular weight of 364.40 g/mol. Its IUPAC name is 1-(3-benzoyl-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-5-yl)ethanone.

Molecular Properties

Compound Name1-(3-benzoyl-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-5-yl)ethanone
PubChem CID15373756
Molecular FormulaC24H16N2O2
Molecular Weight364.40 g/mol
Exact Mass364.12
IUPAC Name1-(3-benzoyl-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-5-yl)ethanone
SMILESCC(=O)c1cc(C(=O)c2ccccc2)n2c3ccccc3c3cccnc3c12
InChIInChI=1S/C24H16N2O2/c1-15(27)19-14-21(24(28)16-8-3-2-4-9-16)26-20-12-6-5-10-17(20)18-11-7-13-25-22(18)23(19)26/h2-14H,1H3
InChIKeyAKVLIVUOQYNZDU-UHFFFAOYSA-N
XLogP5.07
TPSA51.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.40
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzoyl-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-5-yl)ethanone?
The IUPAC name of 1-(3-benzoyl-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-5-yl)ethanone (CID 15373756) is 1-(3-benzoyl-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-5-yl)ethanone.
What is the SMILES notation for 1-(3-benzoyl-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-5-yl)ethanone?
The canonical SMILES for 1-(3-benzoyl-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-5-yl)ethanone is CC(=O)c1cc(C(=O)c2ccccc2)n2c3ccccc3c3cccnc3c12.
What is the InChIKey of 1-(3-benzoyl-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-5-yl)ethanone?
The InChIKey is AKVLIVUOQYNZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O2/c1-15(27)19-14-21(24(28)16-8-3-2-4-9-16)26-20-12-6-5-10-17(20)18-11-7-13-25-22(18)23(19)26/h2-14H,1H3.
What are the key properties of 1-(3-benzoyl-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-5-yl)ethanone?
1-(3-benzoyl-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-5-yl)ethanone has a molecular weight of 364.40 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzoyl-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-5-yl)ethanone is sourced from PubChem (CID 15373756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).