1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)propan-2-one

C26H32FN3O4 — CID 91251750

IUPAC1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)propan-2-one
SMILESO=C(CN1CCN(c2cc(F)ccc2OC2CCCC2)CC1)Cn1c(O)c2c(c1O)CC=CC2
InChIInChI=1S/C26H32FN3O4/c27-18-9-10-24(34-20-5-1-2-6-20)23(15-18)29-13-11-28(12-14-29)16-19(31)17-30-25(32)21-7-3-4-8-22(21)26(30)33/h3-4,9-10,15,20,32-33H,1-2,5-8,11-14,16-17H2
InChIKeyGRLGMSHYDHPSHB-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.41
Rot. Bonds7

About 1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)propan-2-one

1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)propan-2-one (PubChem CID 91251750) has the molecular formula C26H32FN3O4 and a molecular weight of 469.56 g/mol. Its IUPAC name is 1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)propan-2-one
PubChem CID91251750
Molecular FormulaC26H32FN3O4
Molecular Weight469.56 g/mol
Exact Mass469.24
IUPAC Name1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)propan-2-one
SMILESO=C(CN1CCN(c2cc(F)ccc2OC2CCCC2)CC1)Cn1c(O)c2c(c1O)CC=CC2
InChIInChI=1S/C26H32FN3O4/c27-18-9-10-24(34-20-5-1-2-6-20)23(15-18)29-13-11-28(12-14-29)16-19(31)17-30-25(32)21-7-3-4-8-22(21)26(30)33/h3-4,9-10,15,20,32-33H,1-2,5-8,11-14,16-17H2
InChIKeyGRLGMSHYDHPSHB-UHFFFAOYSA-N
XLogP3.41
TPSA78.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-oxopropyl]-6-hydroxy-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one
CID 91190502
1-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol
CID 90924333
[2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate
CID 91091640
2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11684301
but-2-enedioic acid;2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 69408070
[2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-6-fluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl] dihydrogen phosphate
CID 15985660
(4-cyclopentyloxy-3-methoxyphenyl)-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 112835119
1-(2-cyclohexyloxy-5-fluorophenyl)-4-methylpyrrolidin-3-one
CID 151959248
[1-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate
CID 91423048
3-amino-2-(2-cyclobutyloxy-5-fluorophenyl)propanoic acid
CID 117385574
1-[5-fluoro-2-(oxan-4-yloxy)phenyl]piperidin-4-amine
CID 63936921
2-cyano-N-(2-cyclopentyloxy-5-fluorophenyl)acetamide
CID 168522226

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)propan-2-one?
The IUPAC name of 1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)propan-2-one (CID 91251750) is 1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)propan-2-one.
What is the SMILES notation for 1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)propan-2-one?
The canonical SMILES for 1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)propan-2-one is O=C(CN1CCN(c2cc(F)ccc2OC2CCCC2)CC1)Cn1c(O)c2c(c1O)CC=CC2.
What is the InChIKey of 1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)propan-2-one?
The InChIKey is GRLGMSHYDHPSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O4/c27-18-9-10-24(34-20-5-1-2-6-20)23(15-18)29-13-11-28(12-14-29)16-19(31)17-30-25(32)21-7-3-4-8-22(21)26(30)33/h3-4,9-10,15,20,32-33H,1-2,5-8,11-14,16-17H2.
What are the key properties of 1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)propan-2-one?
1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)propan-2-one has a molecular weight of 469.56 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)propan-2-one is sourced from PubChem (CID 91251750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).