2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C27H30FN3O3 — CID 2922099

IUPAC2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(C(Cc1ccccc1)N1C(=O)C2CCCCC2C1=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C27H30FN3O3/c28-20-10-12-21(13-11-20)29-14-16-30(17-15-29)27(34)24(18-19-6-2-1-3-7-19)31-25(32)22-8-4-5-9-23(22)26(31)33/h1-3,6-7,10-13,22-24H,4-5,8-9,14-18H2
InChIKeyMBLLDACENSQOTL-UHFFFAOYSA-N
MW463.55 g/mol
LogP3.26
Rot. Bonds5

About 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 2922099) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID2922099
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(C(Cc1ccccc1)N1C(=O)C2CCCCC2C1=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C27H30FN3O3/c28-20-10-12-21(13-11-20)29-14-16-30(17-15-29)27(34)24(18-19-6-2-1-3-7-19)31-25(32)22-8-4-5-9-23(22)26(31)33/h1-3,6-7,10-13,22-24H,4-5,8-9,14-18H2
InChIKeyMBLLDACENSQOTL-UHFFFAOYSA-N
XLogP3.26
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

ML SA1
CID 2880983
SF-51
CID 1219451
1-(m-Trifluorophenyl)piperazine, 10
CID 42618271
1-[4-(4-Fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 710849
2-[4-(4-phenylpiperazin-1-yl)butyl]-2,3-dihydro-1H-isoindole-1,3-dione
CID 600461
2-[3-(4-Phenyl-piperazin-1-yl)-propyl]-isoindole-1,3-dione
CID 6424809
2-[2-(4-Phenylpiperazin-1-yl)ethyl]isoindole-1,3-dione
CID 8597984
5-{[4-(4-Fluorophenyl)piperazin-1-yl]carbonyl}-1-(4-methylbenzyl)pyrrolidin-2-one
CID 3240795
1-(m-Trifluorophenyl)piperazine, 11
CID 42618272
1-(m-Trifluorophenyl)piperazine, 12
CID 42618273
1-(2-Fluorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 2867506
(2S)-1-[3-[4-(2,6-dimethylphenyl)piperidin-1-yl]propanoyl]-N,N-dimethyl-2,3-dihydroindole-2-carboxamide
CID 70690760

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 2922099) is 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C(C(Cc1ccccc1)N1C(=O)C2CCCCC2C1=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is MBLLDACENSQOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c28-20-10-12-21(13-11-20)29-14-16-30(17-15-29)27(34)24(18-19-6-2-1-3-7-19)31-25(32)22-8-4-5-9-23(22)26(31)33/h1-3,6-7,10-13,22-24H,4-5,8-9,14-18H2.
What are the key properties of 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 463.55 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 2922099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).