1-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one

C26H25FN2O2 — CID 2003638

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

1-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one (PubChem CID 2003638) has the molecular formula C26H25FN2O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one
• PubChem CID: 2003638
• Molecular Formula: C26H25FN2O2
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.19
• IUPAC Name: 1-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one
• SMILES: CCC(=O)c1c(-c2ccc(OC)cc2)c2c3n(c(-c4ccc(F)cc4)cn13)CCCC2
• InChI: InChI=1S/C26H25FN2O2/c1-3-23(30)25-24(18-9-13-20(31-2)14-10-18)21-6-4-5-15-28-22(16-29(25)26(21)28)17-7-11-19(27)12-8-17/h7-14,16H,3-6,15H2,1-2H3
• InChIKey: BNHMCRWJAFQMAJ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.50
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one (CID 2003638) is 1-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one.

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

The canonical SMILES for 1-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one is CCC(=O)c1c(-c2ccc(OC)cc2)c2c3n(c(-c4ccc(F)cc4)cn13)CCCC2.

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

The InChIKey is BNHMCRWJAFQMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O2/c1-3-23(30)25-24(18-9-13-20(31-2)14-10-18)21-6-4-5-15-28-22(16-29(25)26(21)28)17-7-11-19(27)12-8-17/h7-14,16H,3-6,15H2,1-2H3.

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

1-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one has a molecular weight of 416.50 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one is sourced from PubChem (CID 2003638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).