7,9-dimethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-3-one

C24H16N2O — CID 160610388

About 7,9-dimethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-3-one

7,9-dimethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-3-one (PubChem CID 160610388) has the molecular formula C24H16N2O and a molecular weight of 348.41 g/mol. Its IUPAC name is 7,9-dimethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-3-one.

Molecular Properties

• Compound Name: 7,9-dimethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-3-one
• PubChem CID: 160610388
• Molecular Formula: C24H16N2O
• Molecular Weight: 348.41 g/mol
• Exact Mass: 348.13
• IUPAC Name: 7,9-dimethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-3-one
• SMILES: Cc1ccc2c(=O)n3c4cccc5cccc(nc3c3ccc(C)c1c23)c54
• InChI: InChI=1S/C24H16N2O/c1-13-9-11-16-22-17(12-10-14(2)20(13)22)24(27)26-19-8-4-6-15-5-3-7-18(21(15)19)25-23(16)26/h3-12H,1-2H3
• InChIKey: RFLCKEUNYIDTAD-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 34.37 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.41
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,9-dimethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-3-one?

The IUPAC name of 7,9-dimethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-3-one (CID 160610388) is 7,9-dimethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-3-one.

What is the SMILES notation for 7,9-dimethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-3-one?

The canonical SMILES for 7,9-dimethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-3-one is Cc1ccc2c(=O)n3c4cccc5cccc(nc3c3ccc(C)c1c23)c54.

What is the InChIKey of 7,9-dimethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-3-one?

The InChIKey is RFLCKEUNYIDTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O/c1-13-9-11-16-22-17(12-10-14(2)20(13)22)24(27)26-19-8-4-6-15-5-3-7-18(21(15)19)25-23(16)26/h3-12H,1-2H3.

What are the key properties of 7,9-dimethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-3-one?

7,9-dimethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-3-one has a molecular weight of 348.41 g/mol, XLogP of 5.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,9-dimethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-3-one is sourced from PubChem (CID 160610388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).