2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindol-1-ol;hydrochloride

C22H25ClFN3O2 — CID 174444404

IUPAC2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindol-1-ol;hydrochloride
SMILESCl.OC1c2ccccc2CN1CC1CCN(Cc2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H24FN3O2.ClH/c23-17-5-6-19-20(24-28-21(19)11-17)14-25-9-7-15(8-10-25)12-26-13-16-3-1-2-4-18(16)22(26)27;/h1-6,11,15,22,27H,7-10,12-14H2;1H
InChIKeyDQSMTMRYWIVLOB-UHFFFAOYSA-N
MW417.91 g/mol
LogP4.11
Rot. Bonds4

About 2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindol-1-ol;hydrochloride

2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindol-1-ol;hydrochloride (PubChem CID 174444404) has the molecular formula C22H25ClFN3O2 and a molecular weight of 417.91 g/mol. Its IUPAC name is 2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindol-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindol-1-ol;hydrochloride
PubChem CID174444404
Molecular FormulaC22H25ClFN3O2
Molecular Weight417.91 g/mol
Exact Mass417.16
IUPAC Name2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindol-1-ol;hydrochloride
SMILESCl.OC1c2ccccc2CN1CC1CCN(Cc2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H24FN3O2.ClH/c23-17-5-6-19-20(24-28-21(19)11-17)14-25-9-7-15(8-10-25)12-26-13-16-3-1-2-4-18(16)22(26)27;/h1-6,11,15,22,27H,7-10,12-14H2;1H
InChIKeyDQSMTMRYWIVLOB-UHFFFAOYSA-N
XLogP4.11
TPSA52.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindol-1-ol;hydrochloride with MolForge

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Related Compounds

2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
CID 21078206
6-fluoro-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,2-benzoxazole
CID 171996239
N-(4-fluorophenyl)-3-[4-[(1-hydroxy-1,3-dihydroisoindol-2-yl)methyl]piperidin-1-yl]propanamide;hydrochloride
CID 174442389
N-(4-fluorophenyl)-2-[4-[(1-hydroxy-1,3-dihydroisoindol-2-yl)methyl]piperidin-1-yl]acetamide;hydrochloride
CID 174442365
3-[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]pyrrolidin-3-yl]phenol
CID 155258167
3-[2-(1-benzylpiperidin-4-yl)ethoxy]-6-fluoro-1,2-benzoxazole
CID 22068435
3-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole
CID 171704882
3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazole
CID 22068200
6-fluoro-3-[3-(1,2,3,4-tetrahydroquinolin-2-yl)propyl]-1,2-benzoxazole
CID 70409797
3-[[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methyl]-1,2-benzoxazole
CID 171326546
6-fluoro-3-[[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,2-benzoxazole
CID 171995587
6-fluoro-3-[[4-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole
CID 171998206

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindol-1-ol;hydrochloride?
The IUPAC name of 2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindol-1-ol;hydrochloride (CID 174444404) is 2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindol-1-ol;hydrochloride.
What is the SMILES notation for 2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindol-1-ol;hydrochloride?
The canonical SMILES for 2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindol-1-ol;hydrochloride is Cl.OC1c2ccccc2CN1CC1CCN(Cc2noc3cc(F)ccc23)CC1.
What is the InChIKey of 2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindol-1-ol;hydrochloride?
The InChIKey is DQSMTMRYWIVLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2.ClH/c23-17-5-6-19-20(24-28-21(19)11-17)14-25-9-7-15(8-10-25)12-26-13-16-3-1-2-4-18(16)22(26)27;/h1-6,11,15,22,27H,7-10,12-14H2;1H.
What are the key properties of 2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindol-1-ol;hydrochloride?
2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindol-1-ol;hydrochloride has a molecular weight of 417.91 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindol-1-ol;hydrochloride is sourced from PubChem (CID 174444404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).