[1-[4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone

C24H29FN2O3 — CID 54074242

IUPAC[1-[4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)C1CCN(CCCCn2c(O)c3c(c2O)CC=CC3)CC1
InChIInChI=1S/C24H29FN2O3/c25-19-9-7-17(8-10-19)22(28)18-11-15-26(16-12-18)13-3-4-14-27-23(29)20-5-1-2-6-21(20)24(27)30/h1-2,7-10,18,29-30H,3-6,11-16H2
InChIKeyMIOVPFJNOZTLQY-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.07
Rot. Bonds7

About [1-[4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone

[1-[4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone (PubChem CID 54074242) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is [1-[4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[1-[4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone
PubChem CID54074242
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name[1-[4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)C1CCN(CCCCn2c(O)c3c(c2O)CC=CC3)CC1
InChIInChI=1S/C24H29FN2O3/c25-19-9-7-17(8-10-19)22(28)18-11-15-26(16-12-18)13-3-4-14-27-23(29)20-5-1-2-6-21(20)24(27)30/h1-2,7-10,18,29-30H,3-6,11-16H2
InChIKeyMIOVPFJNOZTLQY-UHFFFAOYSA-N
XLogP4.07
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 53755790
[1-[4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-hydroxybutyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 53780902
[1-[4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxybutyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 53872477
[1-[4-(1,3-Dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 53940225
2-[4-[(2,5-Dihydroxypyrrol-1-yl)-(4-fluorophenyl)methyl]piperidin-1-yl]-1-naphthalen-2-ylethanone
CID 53950465
[1-[2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 54155126
2-[4-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54291137
[1-[3-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 54510248
[1-[5-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)pentyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 54569452
2-[4-[(3,5-Dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone
CID 90999987
2-[4-[(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone
CID 91019098
2-[4-[(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone
CID 91154426

Frequently Asked Questions

What is the IUPAC name of [1-[4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [1-[4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone (CID 54074242) is [1-[4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [1-[4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [1-[4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)C1CCN(CCCCn2c(O)c3c(c2O)CC=CC3)CC1.
What is the InChIKey of [1-[4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone?
The InChIKey is MIOVPFJNOZTLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O3/c25-19-9-7-17(8-10-19)22(28)18-11-15-26(16-12-18)13-3-4-14-27-23(29)20-5-1-2-6-21(20)24(27)30/h1-2,7-10,18,29-30H,3-6,11-16H2.
What are the key properties of [1-[4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone?
[1-[4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone has a molecular weight of 412.51 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 54074242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).