1-[6-(4-fluorophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone

C24H21FN2O — CID 4637582

About 1-[6-(4-fluorophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone

1-[6-(4-fluorophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone (PubChem CID 4637582) has the molecular formula C24H21FN2O and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-[6-(4-fluorophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-(4-fluorophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone
• PubChem CID: 4637582
• Molecular Formula: C24H21FN2O
• Molecular Weight: 372.44 g/mol
• Exact Mass: 372.16
• IUPAC Name: 1-[6-(4-fluorophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone
• SMILES: CC(=O)c1c(-c2ccc(F)cc2)c2c3n(c(-c4ccccc4)cn13)CCCC2
• InChI: InChI=1S/C24H21FN2O/c1-16(28)23-22(18-10-12-19(25)13-11-18)20-9-5-6-14-26-21(15-27(23)24(20)26)17-7-3-2-4-8-17/h2-4,7-8,10-13,15H,5-6,9,14H2,1H3
• InChIKey: ZCIOYSFIUHWWEH-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 26.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.44
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-fluorophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone?

The IUPAC name of 1-[6-(4-fluorophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone (CID 4637582) is 1-[6-(4-fluorophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone.

What is the SMILES notation for 1-[6-(4-fluorophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone?

The canonical SMILES for 1-[6-(4-fluorophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone is CC(=O)c1c(-c2ccc(F)cc2)c2c3n(c(-c4ccccc4)cn13)CCCC2.

What is the InChIKey of 1-[6-(4-fluorophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone?

The InChIKey is ZCIOYSFIUHWWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O/c1-16(28)23-22(18-10-12-19(25)13-11-18)20-9-5-6-14-26-21(15-27(23)24(20)26)17-7-3-2-4-8-17/h2-4,7-8,10-13,15H,5-6,9,14H2,1H3.

What are the key properties of 1-[6-(4-fluorophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone?

1-[6-(4-fluorophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone has a molecular weight of 372.44 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(4-fluorophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone is sourced from PubChem (CID 4637582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).