1-(4-fluorophenyl)-4-[2-(4-methyl-7-phenyl-3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine

C28H31FN2O — CID 15859030

IUPAC1-(4-fluorophenyl)-4-[2-(4-methyl-7-phenyl-3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine
SMILESCC1COC(CCN2CCN(c3ccc(F)cc3)CC2)c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C28H31FN2O/c1-21-20-32-28(27-19-23(7-12-26(21)27)22-5-3-2-4-6-22)13-14-30-15-17-31(18-16-30)25-10-8-24(29)9-11-25/h2-12,19,21,28H,13-18,20H2,1H3
InChIKeyCDAGEHSAMCMCFI-UHFFFAOYSA-N
MW430.57 g/mol
LogP5.88
Rot. Bonds5

About 1-(4-fluorophenyl)-4-[2-(4-methyl-7-phenyl-3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine

1-(4-fluorophenyl)-4-[2-(4-methyl-7-phenyl-3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine (PubChem CID 15859030) has the molecular formula C28H31FN2O and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[2-(4-methyl-7-phenyl-3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[2-(4-methyl-7-phenyl-3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine
PubChem CID15859030
Molecular FormulaC28H31FN2O
Molecular Weight430.57 g/mol
Exact Mass430.24
IUPAC Name1-(4-fluorophenyl)-4-[2-(4-methyl-7-phenyl-3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine
SMILESCC1COC(CCN2CCN(c3ccc(F)cc3)CC2)c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C28H31FN2O/c1-21-20-32-28(27-19-23(7-12-26(21)27)22-5-3-2-4-6-22)13-14-30-15-17-31(18-16-30)25-10-8-24(29)9-11-25/h2-12,19,21,28H,13-18,20H2,1H3
InChIKeyCDAGEHSAMCMCFI-UHFFFAOYSA-N
XLogP5.88
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-fluorophenyl)-4-[2-(4-methyl-7-phenyl-3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[2-(4-methyl-7-phenyl-3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine?
The IUPAC name of 1-(4-fluorophenyl)-4-[2-(4-methyl-7-phenyl-3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine (CID 15859030) is 1-(4-fluorophenyl)-4-[2-(4-methyl-7-phenyl-3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[2-(4-methyl-7-phenyl-3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine?
The canonical SMILES for 1-(4-fluorophenyl)-4-[2-(4-methyl-7-phenyl-3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine is CC1COC(CCN2CCN(c3ccc(F)cc3)CC2)c2cc(-c3ccccc3)ccc21.
What is the InChIKey of 1-(4-fluorophenyl)-4-[2-(4-methyl-7-phenyl-3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine?
The InChIKey is CDAGEHSAMCMCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O/c1-21-20-32-28(27-19-23(7-12-26(21)27)22-5-3-2-4-6-22)13-14-30-15-17-31(18-16-30)25-10-8-24(29)9-11-25/h2-12,19,21,28H,13-18,20H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-[2-(4-methyl-7-phenyl-3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine?
1-(4-fluorophenyl)-4-[2-(4-methyl-7-phenyl-3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine has a molecular weight of 430.57 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[2-(4-methyl-7-phenyl-3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine is sourced from PubChem (CID 15859030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).