1-[2-(4,4-dimethyl-1,3-dihydroisochromen-1-yl)ethyl]-4-(4-fluorophenyl)piperazine

C23H29FN2O — CID 23288766

IUPAC1-[2-(4,4-dimethyl-1,3-dihydroisochromen-1-yl)ethyl]-4-(4-fluorophenyl)piperazine
SMILESCC1(C)COC(CCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C23H29FN2O/c1-23(2)17-27-22(20-5-3-4-6-21(20)23)11-12-25-13-15-26(16-14-25)19-9-7-18(24)8-10-19/h3-10,22H,11-17H2,1-2H3
InChIKeyXCTWOGAYERZQON-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.39
Rot. Bonds4

About 1-[2-(4,4-dimethyl-1,3-dihydroisochromen-1-yl)ethyl]-4-(4-fluorophenyl)piperazine

1-[2-(4,4-dimethyl-1,3-dihydroisochromen-1-yl)ethyl]-4-(4-fluorophenyl)piperazine (PubChem CID 23288766) has the molecular formula C23H29FN2O and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-[2-(4,4-dimethyl-1,3-dihydroisochromen-1-yl)ethyl]-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[2-(4,4-dimethyl-1,3-dihydroisochromen-1-yl)ethyl]-4-(4-fluorophenyl)piperazine
PubChem CID23288766
Molecular FormulaC23H29FN2O
Molecular Weight368.50 g/mol
Exact Mass368.23
IUPAC Name1-[2-(4,4-dimethyl-1,3-dihydroisochromen-1-yl)ethyl]-4-(4-fluorophenyl)piperazine
SMILESCC1(C)COC(CCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C23H29FN2O/c1-23(2)17-27-22(20-5-3-4-6-21(20)23)11-12-25-13-15-26(16-14-25)19-9-7-18(24)8-10-19/h3-10,22H,11-17H2,1-2H3
InChIKeyXCTWOGAYERZQON-UHFFFAOYSA-N
XLogP4.39
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-(4,4-dimethyl-1,3-dihydroisochromen-1-yl)ethyl]-4-(4-fluorophenyl)piperazine with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-fluorophenyl)-4-[2-(3-methyl-3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine
CID 23288813
1-(4-fluorophenyl)-4-[2-(4-methyl-7-phenyl-3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine
CID 15859030
1-[2-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]ethyl]-4-(4-fluorophenyl)piperazine
CID 134844665
1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine
CID 12686482
4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]phenol;dihydrochloride
CID 23288826
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
CID 23288874
1-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine;dihydrochloride
CID 23288867
bis(1-(4-chlorophenyl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine);hydrate;tetrahydrochloride
CID 173295089
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(4-fluorophenyl)piperazine;dihydrochloride
CID 23288788
1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-pyridin-4-ylpiperazine
CID 23288910
1-benzyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperazine
CID 171911015
4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]benzamide
CID 10270210

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,4-dimethyl-1,3-dihydroisochromen-1-yl)ethyl]-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-[2-(4,4-dimethyl-1,3-dihydroisochromen-1-yl)ethyl]-4-(4-fluorophenyl)piperazine (CID 23288766) is 1-[2-(4,4-dimethyl-1,3-dihydroisochromen-1-yl)ethyl]-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-[2-(4,4-dimethyl-1,3-dihydroisochromen-1-yl)ethyl]-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-[2-(4,4-dimethyl-1,3-dihydroisochromen-1-yl)ethyl]-4-(4-fluorophenyl)piperazine is CC1(C)COC(CCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21.
What is the InChIKey of 1-[2-(4,4-dimethyl-1,3-dihydroisochromen-1-yl)ethyl]-4-(4-fluorophenyl)piperazine?
The InChIKey is XCTWOGAYERZQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O/c1-23(2)17-27-22(20-5-3-4-6-21(20)23)11-12-25-13-15-26(16-14-25)19-9-7-18(24)8-10-19/h3-10,22H,11-17H2,1-2H3.
What are the key properties of 1-[2-(4,4-dimethyl-1,3-dihydroisochromen-1-yl)ethyl]-4-(4-fluorophenyl)piperazine?
1-[2-(4,4-dimethyl-1,3-dihydroisochromen-1-yl)ethyl]-4-(4-fluorophenyl)piperazine has a molecular weight of 368.50 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4-dimethyl-1,3-dihydroisochromen-1-yl)ethyl]-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 23288766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).