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

C24H27ClFN3 — CID 10454321

IUPAC3-[2-[4-(3-chloro-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)c(Cl)c3)CC2)c2cccc3c2n1CCC3
InChIInChI=1S/C24H27ClFN3/c1-17-20(21-6-2-4-18-5-3-10-29(17)24(18)21)9-11-27-12-14-28(15-13-27)19-7-8-23(26)22(25)16-19/h2,4,6-8,16H,3,5,9-15H2,1H3
InChIKeyKHFQFCCAORBSOY-UHFFFAOYSA-N
MW411.95 g/mol
LogP5.05
Rot. Bonds4

About 3-[2-[4-(3-chloro-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-(3-chloro-4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 10454321) has the molecular formula C24H27ClFN3 and a molecular weight of 411.95 g/mol. Its IUPAC name is 3-[2-[4-(3-chloro-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-(3-chloro-4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID10454321
Molecular FormulaC24H27ClFN3
Molecular Weight411.95 g/mol
Exact Mass411.19
IUPAC Name3-[2-[4-(3-chloro-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)c(Cl)c3)CC2)c2cccc3c2n1CCC3
InChIInChI=1S/C24H27ClFN3/c1-17-20(21-6-2-4-18-5-3-10-29(17)24(18)21)9-11-27-12-14-28(15-13-27)19-7-8-23(26)22(25)16-19/h2,4,6-8,16H,3,5,9-15H2,1H3
InChIKeyKHFQFCCAORBSOY-UHFFFAOYSA-N
XLogP5.05
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.95
LogP ≤ 55.05
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-(3-chloro-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-(3-chloro-4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 10454321) is 3-[2-[4-(3-chloro-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-(3-chloro-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-(3-chloro-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)c(Cl)c3)CC2)c2cccc3c2n1CCC3.
What is the InChIKey of 3-[2-[4-(3-chloro-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 KHFQFCCAORBSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3/c1-17-20(21-6-2-4-18-5-3-10-29(17)24(18)21)9-11-27-12-14-28(15-13-27)19-7-8-23(26)22(25)16-19/h2,4,6-8,16H,3,5,9-15H2,1H3.
What are the key properties of 3-[2-[4-(3-chloro-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-(3-chloro-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 411.95 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-chloro-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 10454321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).