2-[4-[4-(4-fluorophenoxy)piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

C23H31FN2O3 — CID 54260256

IUPAC2-[4-[4-(4-fluorophenoxy)piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCCN1CCC(Oc3ccc(F)cc3)CC1)CCCC2
InChIInChI=1S/C23H31FN2O3/c24-17-7-9-18(10-8-17)29-19-11-15-25(16-12-19)13-3-4-14-26-22(27)20-5-1-2-6-21(20)23(26)28/h7-10,19,27-28H,1-6,11-16H2
InChIKeyRCZQNHSDXMSCMC-UHFFFAOYSA-N
MW402.51 g/mol
LogP4.24
Rot. Bonds7

About 2-[4-[4-(4-fluorophenoxy)piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

2-[4-[4-(4-fluorophenoxy)piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 54260256) has the molecular formula C23H31FN2O3 and a molecular weight of 402.51 g/mol. Its IUPAC name is 2-[4-[4-(4-fluorophenoxy)piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[4-[4-(4-fluorophenoxy)piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID54260256
Molecular FormulaC23H31FN2O3
Molecular Weight402.51 g/mol
Exact Mass402.23
IUPAC Name2-[4-[4-(4-fluorophenoxy)piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCCN1CCC(Oc3ccc(F)cc3)CC1)CCCC2
InChIInChI=1S/C23H31FN2O3/c24-17-7-9-18(10-8-17)29-19-11-15-25(16-12-19)13-3-4-14-26-22(27)20-5-1-2-6-21(20)23(26)28/h7-10,19,27-28H,1-6,11-16H2
InChIKeyRCZQNHSDXMSCMC-UHFFFAOYSA-N
XLogP4.24
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US9714221, Example 90
CID 130232877
2-[4-[4-[(4-Fluorophenyl)-methoxymethyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54030180
1-[4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]pyrrole-2,5-diol
CID 54095533
2-[4-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54291137
2-Ethyl-9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydrobenzo[e]isoindole-1,3-diol
CID 57220806
1-[4-[1-Butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]pyrrole-2,5-diol
CID 57307537
2-[3-[4-(4-Fluorophenoxy)phenyl]propyl]-7-iodoisoindol-1-ol
CID 90701761
2-[3-[4-(2-Cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90755399
2-[3-[4-[2-(2,2,3,3-Tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90769828
2-[3-[4-(4-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 90784410
3,4-Diethyl-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 90831704
2-[3-[4-(2-Cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,7-dihydroisoindole-1,3-diol
CID 90843825

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-fluorophenoxy)piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-[4-[4-(4-fluorophenoxy)piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 54260256) is 2-[4-[4-(4-fluorophenoxy)piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-[4-[4-(4-fluorophenoxy)piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-[4-[4-(4-fluorophenoxy)piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is Oc1c2c(c(O)n1CCCCN1CCC(Oc3ccc(F)cc3)CC1)CCCC2.
What is the InChIKey of 2-[4-[4-(4-fluorophenoxy)piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is RCZQNHSDXMSCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O3/c24-17-7-9-18(10-8-17)29-19-11-15-25(16-12-19)13-3-4-14-26-22(27)20-5-1-2-6-21(20)23(26)28/h7-10,19,27-28H,1-6,11-16H2.
What are the key properties of 2-[4-[4-(4-fluorophenoxy)piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-[4-[4-(4-fluorophenoxy)piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 402.51 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-fluorophenoxy)piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 54260256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).