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

C24H28FN3 — CID 10068179

IUPAC3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1c(CCN2CCN(c3ccc(F)cc3)CC2)c2cccc3c2n1CCC3
InChIInChI=1S/C24H28FN3/c1-18-22(23-6-2-4-19-5-3-12-28(18)24(19)23)11-13-26-14-16-27(17-15-26)21-9-7-20(25)8-10-21/h2,4,6-10H,3,5,11-17H2,1H3
InChIKeyVKIBMKYNUBTMEC-UHFFFAOYSA-N
MW377.51 g/mol
LogP4.40
Rot. Bonds4

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

3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 10068179) has the molecular formula C24H28FN3 and a molecular weight of 377.51 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID10068179
Molecular FormulaC24H28FN3
Molecular Weight377.51 g/mol
Exact Mass377.23
IUPAC Name3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCc1c(CCN2CCN(c3ccc(F)cc3)CC2)c2cccc3c2n1CCC3
InChIInChI=1S/C24H28FN3/c1-18-22(23-6-2-4-19-5-3-12-28(18)24(19)23)11-13-26-14-16-27(17-15-26)21-9-7-20(25)8-10-21/h2,4,6-10H,3,5,11-17H2,1H3
InChIKeyVKIBMKYNUBTMEC-UHFFFAOYSA-N
XLogP4.40
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.40
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 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 10068179) is 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is Cc1c(CCN2CCN(c3ccc(F)cc3)CC2)c2cccc3c2n1CCC3.
What is the InChIKey of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is VKIBMKYNUBTMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3/c1-18-22(23-6-2-4-19-5-3-12-28(18)24(19)23)11-13-26-14-16-27(17-15-26)21-9-7-20(25)8-10-21/h2,4,6-10H,3,5,11-17H2,1H3.
What are the key properties of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 377.51 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 10068179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).