[4-(2-fluorophenyl)piperazin-1-yl]-[(1S,2S,10R,11R,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone

C31H32FN3O — CID 26478620

About [4-(2-fluorophenyl)piperazin-1-yl]-[(1S,2S,10R,11R,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone

[4-(2-fluorophenyl)piperazin-1-yl]-[(1S,2S,10R,11R,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone (PubChem CID 26478620) has the molecular formula C31H32FN3O and a molecular weight of 481.62 g/mol. Its IUPAC name is [4-(2-fluorophenyl)piperazin-1-yl]-[(1S,2S,10R,11R,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone.

Molecular Properties

• Compound Name: [4-(2-fluorophenyl)piperazin-1-yl]-[(1S,2S,10R,11R,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone
• PubChem CID: 26478620
• Molecular Formula: C31H32FN3O
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.25
• IUPAC Name: [4-(2-fluorophenyl)piperazin-1-yl]-[(1S,2S,10R,11R,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone
• SMILES: O=C(c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@H]1[C@H](c1ccccc1)N2)N1CCN(c2ccccc2F)CC1
• InChI: InChI=1S/C31H32FN3O/c32-25-8-4-5-9-27(25)34-14-16-35(17-15-34)31(36)23-12-13-26-24(19-23)28-21-10-11-22(18-21)29(28)30(33-26)20-6-2-1-3-7-20/h1-9,12-13,19,21-22,28-30,33H,10-11,14-18H2/t21-,22+,28+,29+,30-/m0/s1
• InChIKey: IAEWVEIJNVSSTO-SZRGPSNKSA-N
• XLogP: 6.08
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[(1S,2S,10R,11R,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone?

The IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[(1S,2S,10R,11R,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone (CID 26478620) is [4-(2-fluorophenyl)piperazin-1-yl]-[(1S,2S,10R,11R,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone.

What is the SMILES notation for [4-(2-fluorophenyl)piperazin-1-yl]-[(1S,2S,10R,11R,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone?

The canonical SMILES for [4-(2-fluorophenyl)piperazin-1-yl]-[(1S,2S,10R,11R,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone is O=C(c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@H]1[C@H](c1ccccc1)N2)N1CCN(c2ccccc2F)CC1.

What is the InChIKey of [4-(2-fluorophenyl)piperazin-1-yl]-[(1S,2S,10R,11R,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone?

The InChIKey is IAEWVEIJNVSSTO-SZRGPSNKSA-N. The full InChI is InChI=1S/C31H32FN3O/c32-25-8-4-5-9-27(25)34-14-16-35(17-15-34)31(36)23-12-13-26-24(19-23)28-21-10-11-22(18-21)29(28)30(33-26)20-6-2-1-3-7-20/h1-9,12-13,19,21-22,28-30,33H,10-11,14-18H2/t21-,22+,28+,29+,30-/m0/s1.

What are the key properties of [4-(2-fluorophenyl)piperazin-1-yl]-[(1S,2S,10R,11R,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone?

[4-(2-fluorophenyl)piperazin-1-yl]-[(1S,2S,10R,11R,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone has a molecular weight of 481.62 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-fluorophenyl)piperazin-1-yl]-[(1S,2S,10R,11R,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone is sourced from PubChem (CID 26478620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).