1-(4-fluorophenyl)-1-[3-[methyl(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]propyl]-3H-2-benzofuran-5-carbonitrile

C25H28FN3O — CID 118461285

About 1-(4-fluorophenyl)-1-[3-[methyl(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]propyl]-3H-2-benzofuran-5-carbonitrile

1-(4-fluorophenyl)-1-[3-[methyl(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]propyl]-3H-2-benzofuran-5-carbonitrile (PubChem CID 118461285) has the molecular formula C25H28FN3O and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[3-[methyl(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]propyl]-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-1-[3-[methyl(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
• PubChem CID: 118461285
• Molecular Formula: C25H28FN3O
• Molecular Weight: 405.52 g/mol
• Exact Mass: 405.22
• IUPAC Name: 1-(4-fluorophenyl)-1-[3-[methyl(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
• SMILES: CN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)C1=NCCCCC1
• InChI: InChI=1S/C25H28FN3O/c1-29(24-6-3-2-4-14-28-24)15-5-13-25(21-8-10-22(26)11-9-21)23-12-7-19(17-27)16-20(23)18-30-25/h7-12,16H,2-6,13-15,18H2,1H3
• InChIKey: LLTCGHAYNZVKHU-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 48.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.52
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-[3-[methyl(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]propyl]-3H-2-benzofuran-5-carbonitrile?

The IUPAC name of 1-(4-fluorophenyl)-1-[3-[methyl(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]propyl]-3H-2-benzofuran-5-carbonitrile (CID 118461285) is 1-(4-fluorophenyl)-1-[3-[methyl(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]propyl]-3H-2-benzofuran-5-carbonitrile.

What is the SMILES notation for 1-(4-fluorophenyl)-1-[3-[methyl(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]propyl]-3H-2-benzofuran-5-carbonitrile?

The canonical SMILES for 1-(4-fluorophenyl)-1-[3-[methyl(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]propyl]-3H-2-benzofuran-5-carbonitrile is CN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)C1=NCCCCC1.

What is the InChIKey of 1-(4-fluorophenyl)-1-[3-[methyl(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]propyl]-3H-2-benzofuran-5-carbonitrile?

The InChIKey is LLTCGHAYNZVKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O/c1-29(24-6-3-2-4-14-28-24)15-5-13-25(21-8-10-22(26)11-9-21)23-12-7-19(17-27)16-20(23)18-30-25/h7-12,16H,2-6,13-15,18H2,1H3.

What are the key properties of 1-(4-fluorophenyl)-1-[3-[methyl(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]propyl]-3H-2-benzofuran-5-carbonitrile?

1-(4-fluorophenyl)-1-[3-[methyl(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]propyl]-3H-2-benzofuran-5-carbonitrile has a molecular weight of 405.52 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-1-[3-[methyl(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]propyl]-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 118461285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).