2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride

C22H23ClFN3O2 — CID 21078206

IUPAC2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
SMILESCl.O=C1c2ccccc2CN1CC1CCN(Cc2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H22FN3O2.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;/h1-6,11,15H,7-10,12-14H2;1H
InChIKeyPESFCYPFPOLHQZ-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.26
Rot. Bonds4

About 2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride

2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride (PubChem CID 21078206) has the molecular formula C22H23ClFN3O2 and a molecular weight of 415.90 g/mol. Its IUPAC name is 2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride.

Molecular Properties

Compound Name2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
PubChem CID21078206
Molecular FormulaC22H23ClFN3O2
Molecular Weight415.90 g/mol
Exact Mass415.15
IUPAC Name2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
SMILESCl.O=C1c2ccccc2CN1CC1CCN(Cc2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H22FN3O2.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;/h1-6,11,15H,7-10,12-14H2;1H
InChIKeyPESFCYPFPOLHQZ-UHFFFAOYSA-N
XLogP4.26
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride?
The IUPAC name of 2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride (CID 21078206) is 2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride.
What is the SMILES notation for 2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride?
The canonical SMILES for 2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride is Cl.O=C1c2ccccc2CN1CC1CCN(Cc2noc3cc(F)ccc23)CC1.
What is the InChIKey of 2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride?
The InChIKey is PESFCYPFPOLHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2.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;/h1-6,11,15H,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]-3H-isoindol-1-one;hydrochloride?
2-[[1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride has a molecular weight of 415.90 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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]-3H-isoindol-1-one;hydrochloride is sourced from PubChem (CID 21078206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).