1-(1,3-dihydroisoindol-2-yl)-6-[4-(3-fluorophenyl)piperazin-1-yl]hexan-1-one

C24H30FN3O — CID 59799356

IUPAC1-(1,3-dihydroisoindol-2-yl)-6-[4-(3-fluorophenyl)piperazin-1-yl]hexan-1-one
SMILESO=C(CCCCCN1CCN(c2cccc(F)c2)CC1)N1Cc2ccccc2C1
InChIInChI=1S/C24H30FN3O/c25-22-9-6-10-23(17-22)27-15-13-26(14-16-27)12-5-1-2-11-24(29)28-18-20-7-3-4-8-21(20)19-28/h3-4,6-10,17H,1-2,5,11-16,18-19H2
InChIKeyFCRWKAGXTQFHAB-UHFFFAOYSA-N
MW395.52 g/mol
LogP4.05
Rot. Bonds7

About 1-(1,3-dihydroisoindol-2-yl)-6-[4-(3-fluorophenyl)piperazin-1-yl]hexan-1-one

1-(1,3-dihydroisoindol-2-yl)-6-[4-(3-fluorophenyl)piperazin-1-yl]hexan-1-one (PubChem CID 59799356) has the molecular formula C24H30FN3O and a molecular weight of 395.52 g/mol. Its IUPAC name is 1-(1,3-dihydroisoindol-2-yl)-6-[4-(3-fluorophenyl)piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-(1,3-dihydroisoindol-2-yl)-6-[4-(3-fluorophenyl)piperazin-1-yl]hexan-1-one
PubChem CID59799356
Molecular FormulaC24H30FN3O
Molecular Weight395.52 g/mol
Exact Mass395.24
IUPAC Name1-(1,3-dihydroisoindol-2-yl)-6-[4-(3-fluorophenyl)piperazin-1-yl]hexan-1-one
SMILESO=C(CCCCCN1CCN(c2cccc(F)c2)CC1)N1Cc2ccccc2C1
InChIInChI=1S/C24H30FN3O/c25-22-9-6-10-23(17-22)27-15-13-26(14-16-27)12-5-1-2-11-24(29)28-18-20-7-3-4-8-21(20)19-28/h3-4,6-10,17H,1-2,5,11-16,18-19H2
InChIKeyFCRWKAGXTQFHAB-UHFFFAOYSA-N
XLogP4.05
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-6-[4-(3-fluorophenyl)piperazin-1-yl]hexan-1-one?
The IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-6-[4-(3-fluorophenyl)piperazin-1-yl]hexan-1-one (CID 59799356) is 1-(1,3-dihydroisoindol-2-yl)-6-[4-(3-fluorophenyl)piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 1-(1,3-dihydroisoindol-2-yl)-6-[4-(3-fluorophenyl)piperazin-1-yl]hexan-1-one?
The canonical SMILES for 1-(1,3-dihydroisoindol-2-yl)-6-[4-(3-fluorophenyl)piperazin-1-yl]hexan-1-one is O=C(CCCCCN1CCN(c2cccc(F)c2)CC1)N1Cc2ccccc2C1.
What is the InChIKey of 1-(1,3-dihydroisoindol-2-yl)-6-[4-(3-fluorophenyl)piperazin-1-yl]hexan-1-one?
The InChIKey is FCRWKAGXTQFHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O/c25-22-9-6-10-23(17-22)27-15-13-26(14-16-27)12-5-1-2-11-24(29)28-18-20-7-3-4-8-21(20)19-28/h3-4,6-10,17H,1-2,5,11-16,18-19H2.
What are the key properties of 1-(1,3-dihydroisoindol-2-yl)-6-[4-(3-fluorophenyl)piperazin-1-yl]hexan-1-one?
1-(1,3-dihydroisoindol-2-yl)-6-[4-(3-fluorophenyl)piperazin-1-yl]hexan-1-one has a molecular weight of 395.52 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroisoindol-2-yl)-6-[4-(3-fluorophenyl)piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 59799356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).