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

C22H24BrFN2O3 — CID 67601743

IUPAC4-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-3-piperidin-4-yl-1,2-benzoxazole
SMILESCOc1cc(Br)ccc1OCCCc1cc(F)cc2onc(C3CCNCC3)c12
InChIInChI=1S/C22H24BrFN2O3/c1-27-19-12-16(23)4-5-18(19)28-10-2-3-15-11-17(24)13-20-21(15)22(26-29-20)14-6-8-25-9-7-14/h4-5,11-14,25H,2-3,6-10H2,1H3
InChIKeyQFKSROAUVWFQSF-UHFFFAOYSA-N
MW463.35 g/mol
LogP5.22
Rot. Bonds7

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

4-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-3-piperidin-4-yl-1,2-benzoxazole (PubChem CID 67601743) has the molecular formula C22H24BrFN2O3 and a molecular weight of 463.35 g/mol. Its IUPAC name is 4-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-3-piperidin-4-yl-1,2-benzoxazole.

Molecular Properties

Compound Name4-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-3-piperidin-4-yl-1,2-benzoxazole
PubChem CID67601743
Molecular FormulaC22H24BrFN2O3
Molecular Weight463.35 g/mol
Exact Mass462.10
IUPAC Name4-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-3-piperidin-4-yl-1,2-benzoxazole
SMILESCOc1cc(Br)ccc1OCCCc1cc(F)cc2onc(C3CCNCC3)c12
InChIInChI=1S/C22H24BrFN2O3/c1-27-19-12-16(23)4-5-18(19)28-10-2-3-15-11-17(24)13-20-21(15)22(26-29-20)14-6-8-25-9-7-14/h4-5,11-14,25H,2-3,6-10H2,1H3
InChIKeyQFKSROAUVWFQSF-UHFFFAOYSA-N
XLogP5.22
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.35
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Iloperidone
CID 71360
4-[3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)1-piperidinyl]propoxy]-3-methoxybenzamide
CID 10455211
(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
6-Fluoro-3-{1-[3-(4-isopropenyl-2-methoxy-phenoxy)-propyl]-piperidin-4-yl}-benzo[d]isoxazole
CID 10002473
3-{1-[3-(4-Bromo-2-methoxy-phenoxy)-propyl]-piperidin-4-yl}-6-fluoro-benzo[d]isoxazole
CID 10004580
1-(3-Ethoxy-4-{3-[4-(6-fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-phenyl)-ethanone
CID 10026262
6-[3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-7-methoxy-1-tetralone
CID 10026871
1-(4-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3-methoxy-phenyl)-pentan-1-one
CID 10027633
4-[3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxybenzonitrile
CID 10047113
(4-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3-methoxy-phenyl)-phenyl-methanone
CID 10051181
1-Desacetyl 1-Propionyl Iloperidone
CID 10071945

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-3-piperidin-4-yl-1,2-benzoxazole?
The IUPAC name of 4-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-3-piperidin-4-yl-1,2-benzoxazole (CID 67601743) is 4-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-3-piperidin-4-yl-1,2-benzoxazole.
What is the SMILES notation for 4-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-3-piperidin-4-yl-1,2-benzoxazole?
The canonical SMILES for 4-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-3-piperidin-4-yl-1,2-benzoxazole is COc1cc(Br)ccc1OCCCc1cc(F)cc2onc(C3CCNCC3)c12.
What is the InChIKey of 4-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-3-piperidin-4-yl-1,2-benzoxazole?
The InChIKey is QFKSROAUVWFQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN2O3/c1-27-19-12-16(23)4-5-18(19)28-10-2-3-15-11-17(24)13-20-21(15)22(26-29-20)14-6-8-25-9-7-14/h4-5,11-14,25H,2-3,6-10H2,1H3.
What are the key properties of 4-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-3-piperidin-4-yl-1,2-benzoxazole?
4-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-3-piperidin-4-yl-1,2-benzoxazole has a molecular weight of 463.35 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-3-piperidin-4-yl-1,2-benzoxazole is sourced from PubChem (CID 67601743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).