3-[1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole

C22H24BrFN2O3 — CID 10004580

IUPAC3-[1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESCOc1cc(Br)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H24BrFN2O3/c1-27-21-13-16(23)3-6-19(21)28-12-2-9-26-10-7-15(8-11-26)22-18-5-4-17(24)14-20(18)29-25-22/h3-6,13-15H,2,7-12H2,1H3
InChIKeyYHSBVXZDWKZHDZ-UHFFFAOYSA-N
MW463.35 g/mol
LogP5.39
Rot. Bonds7

About 3-[1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole

3-[1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (PubChem CID 10004580) has the molecular formula C22H24BrFN2O3 and a molecular weight of 463.35 g/mol. Its IUPAC name is 3-[1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
PubChem CID10004580
Molecular FormulaC22H24BrFN2O3
Molecular Weight463.35 g/mol
Exact Mass462.10
IUPAC Name3-[1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESCOc1cc(Br)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H24BrFN2O3/c1-27-21-13-16(23)3-6-19(21)28-12-2-9-26-10-7-15(8-11-26)22-18-5-4-17(24)14-20(18)29-25-22/h3-6,13-15H,2,7-12H2,1H3
InChIKeyYHSBVXZDWKZHDZ-UHFFFAOYSA-N
XLogP5.39
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.35
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Iloperidone
CID 71360
P-88-8991
CID 9823904
1-(4-(3-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)propoxy)-3-hydroxyphenyl)ethanone
CID 11742411
4-[3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)1-piperidinyl]propoxy]-3-methoxybenzamide
CID 10455211
3-(2-(1-Benzylpiperidin-4-yl)ethyl)-6-bromobenzo[d]isoxazole
CID 10092326
3-(2-(1-Benzylpiperidin-4-yl)ethyl)-7-methoxybenzo[d]isoxazole
CID 10247326
Benzenemethanol, 4-(3-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)propoxy)-3-methoxy-alpha-methyl-, (alphaS)-
CID 10365268
(NZ)-N-[1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethylidene]hydroxylamine
CID 21960086
3-{1-[3-(4-Ethyl-2-methoxy-phenoxy)-propyl]-piperidin-4-yl}-6-fluoro-benzo[d]isoxazole
CID 9979063
1-(4-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3,5-dimethoxy-phenyl)-ethanone
CID 9981483
6-Fluoro-3-{1-[3-(4-isopropenyl-2-methoxy-phenoxy)-propyl]-piperidin-4-yl}-benzo[d]isoxazole
CID 10002473
Desfluoro Iloperidone (Impurity)
CID 10024423

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (CID 10004580) is 3-[1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is COc1cc(Br)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 3-[1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The InChIKey is YHSBVXZDWKZHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN2O3/c1-27-21-13-16(23)3-6-19(21)28-12-2-9-26-10-7-15(8-11-26)22-18-5-4-17(24)14-20(18)29-25-22/h3-6,13-15H,2,7-12H2,1H3.
What are the key properties of 3-[1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
3-[1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole has a molecular weight of 463.35 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 10004580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).