7-chloro-2-[(4-fluorophenyl)methyl]-5-(piperidin-4-ylmethyl)isoindol-1-ol

C21H22ClFN2O — CID 90700186

IUPAC7-chloro-2-[(4-fluorophenyl)methyl]-5-(piperidin-4-ylmethyl)isoindol-1-ol
SMILESOc1c2c(Cl)cc(CC3CCNCC3)cc2cn1Cc1ccc(F)cc1
InChIInChI=1S/C21H22ClFN2O/c22-19-11-16(9-14-5-7-24-8-6-14)10-17-13-25(21(26)20(17)19)12-15-1-3-18(23)4-2-15/h1-4,10-11,13-14,24,26H,5-9,12H2
InChIKeyRUVABEOZHGUROY-UHFFFAOYSA-N
MW372.87 g/mol
LogP4.73
Rot. Bonds4

About 7-chloro-2-[(4-fluorophenyl)methyl]-5-(piperidin-4-ylmethyl)isoindol-1-ol

7-chloro-2-[(4-fluorophenyl)methyl]-5-(piperidin-4-ylmethyl)isoindol-1-ol (PubChem CID 90700186) has the molecular formula C21H22ClFN2O and a molecular weight of 372.87 g/mol. Its IUPAC name is 7-chloro-2-[(4-fluorophenyl)methyl]-5-(piperidin-4-ylmethyl)isoindol-1-ol.

Molecular Properties

Compound Name7-chloro-2-[(4-fluorophenyl)methyl]-5-(piperidin-4-ylmethyl)isoindol-1-ol
PubChem CID90700186
Molecular FormulaC21H22ClFN2O
Molecular Weight372.87 g/mol
Exact Mass372.14
IUPAC Name7-chloro-2-[(4-fluorophenyl)methyl]-5-(piperidin-4-ylmethyl)isoindol-1-ol
SMILESOc1c2c(Cl)cc(CC3CCNCC3)cc2cn1Cc1ccc(F)cc1
InChIInChI=1S/C21H22ClFN2O/c22-19-11-16(9-14-5-7-24-8-6-14)10-17-13-25(21(26)20(17)19)12-15-1-3-18(23)4-2-15/h1-4,10-11,13-14,24,26H,5-9,12H2
InChIKeyRUVABEOZHGUROY-UHFFFAOYSA-N
XLogP4.73
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-Chlorophenyl)methyl]-5-fluoro-7-methylisoindol-1-ol
CID 90687564
7-Chloro-2-[(4-fluorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]isoindol-1-ol
CID 90719863
5-Chloro-2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)isoindol-1-ol
CID 90735585
2-[(4-Chlorophenyl)methyl]-6-fluoro-3-hydroxyisoindole-4-carbonitrile
CID 90740610
7-Chloro-2-[(4,4-difluorocyclohexyl)methyl]-1-hydroxyisoindole-5-carbonitrile
CID 90765142
9-(4-Chlorophenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90795051
7-Chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90835369
2-(Cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methylisoindol-1-ol
CID 90838048
7-Chloro-2-[(4-ethylphenyl)methyl]-5-fluoroisoindol-1-ol
CID 90845928
7-Chloro-5-fluoro-2-[(4-fluorophenyl)methyl]isoindol-1-ol
CID 90887066
2-(Cyclopropylmethyl)-5-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methylisoindol-1-ol
CID 90989628
Tert-butyl 4-[[7-chloro-2-[(4-fluorophenyl)methyl]-1-hydroxyisoindol-5-yl]methyl]piperidine-1-carboxylate
CID 91008337

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(4-fluorophenyl)methyl]-5-(piperidin-4-ylmethyl)isoindol-1-ol?
The IUPAC name of 7-chloro-2-[(4-fluorophenyl)methyl]-5-(piperidin-4-ylmethyl)isoindol-1-ol (CID 90700186) is 7-chloro-2-[(4-fluorophenyl)methyl]-5-(piperidin-4-ylmethyl)isoindol-1-ol.
What is the SMILES notation for 7-chloro-2-[(4-fluorophenyl)methyl]-5-(piperidin-4-ylmethyl)isoindol-1-ol?
The canonical SMILES for 7-chloro-2-[(4-fluorophenyl)methyl]-5-(piperidin-4-ylmethyl)isoindol-1-ol is Oc1c2c(Cl)cc(CC3CCNCC3)cc2cn1Cc1ccc(F)cc1.
What is the InChIKey of 7-chloro-2-[(4-fluorophenyl)methyl]-5-(piperidin-4-ylmethyl)isoindol-1-ol?
The InChIKey is RUVABEOZHGUROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O/c22-19-11-16(9-14-5-7-24-8-6-14)10-17-13-25(21(26)20(17)19)12-15-1-3-18(23)4-2-15/h1-4,10-11,13-14,24,26H,5-9,12H2.
What are the key properties of 7-chloro-2-[(4-fluorophenyl)methyl]-5-(piperidin-4-ylmethyl)isoindol-1-ol?
7-chloro-2-[(4-fluorophenyl)methyl]-5-(piperidin-4-ylmethyl)isoindol-1-ol has a molecular weight of 372.87 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(4-fluorophenyl)methyl]-5-(piperidin-4-ylmethyl)isoindol-1-ol is sourced from PubChem (CID 90700186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).