1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanone

C24H26FN3O — CID 10475564

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanone
SMILESCc1c(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2cccc3c2n1CCC3
InChIInChI=1S/C24H26FN3O/c1-17-22(21-6-2-4-18-5-3-11-28(17)24(18)21)16-23(29)27-14-12-26(13-15-27)20-9-7-19(25)8-10-20/h2,4,6-10H,3,5,11-16H2,1H3
InChIKeyOSCVDYIAMVGKNT-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.93
Rot. Bonds3

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanone

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanone (PubChem CID 10475564) has the molecular formula C24H26FN3O and a molecular weight of 391.49 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanone
PubChem CID10475564
Molecular FormulaC24H26FN3O
Molecular Weight391.49 g/mol
Exact Mass391.21
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanone
SMILESCc1c(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2cccc3c2n1CCC3
InChIInChI=1S/C24H26FN3O/c1-17-22(21-6-2-4-18-5-3-11-28(17)24(18)21)16-23(29)27-14-12-26(13-15-27)20-9-7-19(25)8-10-20/h2,4,6-10H,3,5,11-16H2,1H3
InChIKeyOSCVDYIAMVGKNT-UHFFFAOYSA-N
XLogP3.93
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanone (CID 10475564) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanone is Cc1c(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2cccc3c2n1CCC3.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanone?
The InChIKey is OSCVDYIAMVGKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O/c1-17-22(21-6-2-4-18-5-3-11-28(17)24(18)21)16-23(29)27-14-12-26(13-15-27)20-9-7-19(25)8-10-20/h2,4,6-10H,3,5,11-16H2,1H3.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanone?
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanone has a molecular weight of 391.49 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanone is sourced from PubChem (CID 10475564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).