6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;methane;hydrochloride

C26H33ClF2N4O2 — CID 159928028

IUPAC6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;methane;hydrochloride
SMILESC.CN1CCC(c2noc3cc(F)ccc23)CC1.Cl.Fc1ccc2c(C3CCNCC3)noc2c1
InChIInChI=1S/C13H15FN2O.C12H13FN2O.CH4.ClH/c1-16-6-4-9(5-7-16)13-11-3-2-10(14)8-12(11)17-15-13;13-9-1-2-10-11(7-9)16-15-12(10)8-3-5-14-6-4-8;;/h2-3,8-9H,4-7H2,1H3;1-2,7-8,14H,3-6H2;1H4;1H
InChIKeyGXSVRXQRXLNTNF-UHFFFAOYSA-N
MW507.03 g/mol
LogP6.27
Rot. Bonds2

About 6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;methane;hydrochloride

6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;methane;hydrochloride (PubChem CID 159928028) has the molecular formula C26H33ClF2N4O2 and a molecular weight of 507.03 g/mol. Its IUPAC name is 6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;methane;hydrochloride.

Molecular Properties

Compound Name6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;methane;hydrochloride
PubChem CID159928028
Molecular FormulaC26H33ClF2N4O2
Molecular Weight507.03 g/mol
Exact Mass506.23
IUPAC Name6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;methane;hydrochloride
SMILESC.CN1CCC(c2noc3cc(F)ccc23)CC1.Cl.Fc1ccc2c(C3CCNCC3)noc2c1
InChIInChI=1S/C13H15FN2O.C12H13FN2O.CH4.ClH/c1-16-6-4-9(5-7-16)13-11-3-2-10(14)8-12(11)17-15-13;13-9-1-2-10-11(7-9)16-15-12(10)8-3-5-14-6-4-8;;/h2-3,8-9H,4-7H2,1H3;1-2,7-8,14H,3-6H2;1H4;1H
InChIKeyGXSVRXQRXLNTNF-UHFFFAOYSA-N
XLogP6.27
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.03
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

acetaldehyde;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole
CID 158743343
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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
6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole
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3-ethyl-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentan-3-ol
CID 18467342
6-methoxy-3-piperidin-4-yl-1,2-benzoxazole;hydrochloride
CID 52983604
6-fluoro-3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-1,2-benzoxazole
CID 163344185
N-ethyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-amine;dihydrochloride
CID 156540523
6-fluoro-3-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2-benzoxazole
CID 138038779
6-fluoro-3-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]-1,2-benzoxazole
CID 163352118
4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexan-1-amine
CID 25206209
3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole
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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;methane;hydrochloride?
The IUPAC name of 6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;methane;hydrochloride (CID 159928028) is 6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;methane;hydrochloride.
What is the SMILES notation for 6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;methane;hydrochloride?
The canonical SMILES for 6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;methane;hydrochloride is C.CN1CCC(c2noc3cc(F)ccc23)CC1.Cl.Fc1ccc2c(C3CCNCC3)noc2c1.
What is the InChIKey of 6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;methane;hydrochloride?
The InChIKey is GXSVRXQRXLNTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O.C12H13FN2O.CH4.ClH/c1-16-6-4-9(5-7-16)13-11-3-2-10(14)8-12(11)17-15-13;13-9-1-2-10-11(7-9)16-15-12(10)8-3-5-14-6-4-8;;/h2-3,8-9H,4-7H2,1H3;1-2,7-8,14H,3-6H2;1H4;1H.
What are the key properties of 6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;methane;hydrochloride?
6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;methane;hydrochloride has a molecular weight of 507.03 g/mol, XLogP of 6.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;methane;hydrochloride is sourced from PubChem (CID 159928028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).