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

C22H24BrFN2O3 — CID 70240142

IUPAC3-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-4-piperidin-4-yl-1,2-benzoxazole
SMILESCOc1cc(Br)ccc1OCCCc1noc2cc(F)cc(C3CCNCC3)c12
InChIInChI=1S/C22H24BrFN2O3/c1-27-20-11-15(23)4-5-19(20)28-10-2-3-18-22-17(14-6-8-25-9-7-14)12-16(24)13-21(22)29-26-18/h4-5,11-14,25H,2-3,6-10H2,1H3
InChIKeyCPCDJROGUHGBIH-UHFFFAOYSA-N
MW463.35 g/mol
LogP5.22
Rot. Bonds7

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

3-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-4-piperidin-4-yl-1,2-benzoxazole (PubChem CID 70240142) has the molecular formula C22H24BrFN2O3 and a molecular weight of 463.35 g/mol. Its IUPAC name is 3-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-4-piperidin-4-yl-1,2-benzoxazole.

Molecular Properties

Compound Name3-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-4-piperidin-4-yl-1,2-benzoxazole
PubChem CID70240142
Molecular FormulaC22H24BrFN2O3
Molecular Weight463.35 g/mol
Exact Mass462.10
IUPAC Name3-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-4-piperidin-4-yl-1,2-benzoxazole
SMILESCOc1cc(Br)ccc1OCCCc1noc2cc(F)cc(C3CCNCC3)c12
InChIInChI=1S/C22H24BrFN2O3/c1-27-20-11-15(23)4-5-19(20)28-10-2-3-18-22-17(14-6-8-25-9-7-14)12-16(24)13-21(22)29-26-18/h4-5,11-14,25H,2-3,6-10H2,1H3
InChIKeyCPCDJROGUHGBIH-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

4-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-3-piperidin-4-yl-1,2-benzoxazole
CID 67601743
4-[3-(2-methoxyphenoxy)propyl]-3-piperidin-4-yl-1,2-benzoxazole
CID 67592848
6-fluoro-3-[1-[3-(2-methoxy-4-propylphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 23373628
(E)-but-2-enedioic acid;4-[3-(2-methoxyphenoxy)propyl]-3-piperidin-4-yl-1,2-benzoxazole
CID 86757059
4-bromo-2-(3-fluoropropoxy)-1-methoxybenzene
CID 146460696
2-(5-bromo-2-methoxyphenyl)-1-piperidin-4-ylethanone
CID 116547696
1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidine
CID 169337129
2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]aniline;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;dihydrochloride
CID 158688276
1-[(5-bromo-2-methoxyphenyl)methyl]piperazine;hydrochloride
CID 119903802
2-(4-bromo-2-methoxyphenoxy)-1-cyclopropylethanone
CID 58579838
4-[4-[3-(3,5-difluorophenoxy)propoxy]phenyl]piperidine
CID 67598806
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine;dihydrochloride
CID 17155046

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-4-piperidin-4-yl-1,2-benzoxazole?
The IUPAC name of 3-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-4-piperidin-4-yl-1,2-benzoxazole (CID 70240142) is 3-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-4-piperidin-4-yl-1,2-benzoxazole.
What is the SMILES notation for 3-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-4-piperidin-4-yl-1,2-benzoxazole?
The canonical SMILES for 3-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-4-piperidin-4-yl-1,2-benzoxazole is COc1cc(Br)ccc1OCCCc1noc2cc(F)cc(C3CCNCC3)c12.
What is the InChIKey of 3-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-4-piperidin-4-yl-1,2-benzoxazole?
The InChIKey is CPCDJROGUHGBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN2O3/c1-27-20-11-15(23)4-5-19(20)28-10-2-3-18-22-17(14-6-8-25-9-7-14)12-16(24)13-21(22)29-26-18/h4-5,11-14,25H,2-3,6-10H2,1H3.
What are the key properties of 3-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-4-piperidin-4-yl-1,2-benzoxazole?
3-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-4-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 3-[3-(4-bromo-2-methoxyphenoxy)propyl]-6-fluoro-4-piperidin-4-yl-1,2-benzoxazole is sourced from PubChem (CID 70240142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).