1-[(3R)-1-(2-fluorophenyl)piperidin-3-yl]-3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

C18H24FN3O2 — CID 99850766

IUPAC1-[(3R)-1-(2-fluorophenyl)piperidin-3-yl]-3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESO=C(N[C@@H]1CCCN(c2ccccc2F)C1)N[C@H]1C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C18H24FN3O2/c19-14-5-1-2-6-16(14)22-9-3-4-12(11-22)20-18(23)21-15-10-13-7-8-17(15)24-13/h1-2,5-6,12-13,15,17H,3-4,7-11H2,(H2,20,21,23)/t12-,13-,15+,17+/m1/s1
InChIKeyVWYZBPLLIJWNHD-LGWLGOQQSA-N
MW333.41 g/mol
LogP2.41
Rot. Bonds3

About 1-[(3R)-1-(2-fluorophenyl)piperidin-3-yl]-3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

1-[(3R)-1-(2-fluorophenyl)piperidin-3-yl]-3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (PubChem CID 99850766) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-[(3R)-1-(2-fluorophenyl)piperidin-3-yl]-3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.

Molecular Properties

Compound Name1-[(3R)-1-(2-fluorophenyl)piperidin-3-yl]-3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
PubChem CID99850766
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC Name1-[(3R)-1-(2-fluorophenyl)piperidin-3-yl]-3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESO=C(N[C@@H]1CCCN(c2ccccc2F)C1)N[C@H]1C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C18H24FN3O2/c19-14-5-1-2-6-16(14)22-9-3-4-12(11-22)20-18(23)21-15-10-13-7-8-17(15)24-13/h1-2,5-6,12-13,15,17H,3-4,7-11H2,(H2,20,21,23)/t12-,13-,15+,17+/m1/s1
InChIKeyVWYZBPLLIJWNHD-LGWLGOQQSA-N
XLogP2.41
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(3R)-1-(2-fluorophenyl)piperidin-3-yl]carbamoylamino]-N-prop-2-enylacetamide
CID 124615432
(2R)-N-[(3R)-1-(2-fluorophenyl)piperidin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 97249227
1-(1,5-dimethylpyrazol-3-yl)-3-[(3R)-1-(2-fluorophenyl)piperidin-3-yl]urea
CID 97329029
3-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 80720615
2-[acetyl(methyl)amino]-N-[1-(2-fluorophenyl)piperidin-3-yl]acetamide
CID 136518581
N-[1-(2-fluorophenyl)piperidin-3-yl]pyrimidin-2-amine
CID 133411829
N'-[1-(2-fluorophenyl)piperidin-3-yl]-N-(pyrrolidin-2-ylmethyl)oxamide
CID 166237838
1-benzyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 103760232
N-[(3R)-1-(2-fluorophenyl)piperidin-3-yl]-5-methoxy-4-oxopyran-2-carboxamide
CID 124741629
2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
CID 80719402
(1R,2S,4R)-N-[(3R)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 124858948
1-[[(2R,3R)-1-methyl-2-phenylpiperidin-3-yl]methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 129424882

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(2-fluorophenyl)piperidin-3-yl]-3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The IUPAC name of 1-[(3R)-1-(2-fluorophenyl)piperidin-3-yl]-3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (CID 99850766) is 1-[(3R)-1-(2-fluorophenyl)piperidin-3-yl]-3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.
What is the SMILES notation for 1-[(3R)-1-(2-fluorophenyl)piperidin-3-yl]-3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The canonical SMILES for 1-[(3R)-1-(2-fluorophenyl)piperidin-3-yl]-3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is O=C(N[C@@H]1CCCN(c2ccccc2F)C1)N[C@H]1C[C@H]2CC[C@@H]1O2.
What is the InChIKey of 1-[(3R)-1-(2-fluorophenyl)piperidin-3-yl]-3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The InChIKey is VWYZBPLLIJWNHD-LGWLGOQQSA-N. The full InChI is InChI=1S/C18H24FN3O2/c19-14-5-1-2-6-16(14)22-9-3-4-12(11-22)20-18(23)21-15-10-13-7-8-17(15)24-13/h1-2,5-6,12-13,15,17H,3-4,7-11H2,(H2,20,21,23)/t12-,13-,15+,17+/m1/s1.
What are the key properties of 1-[(3R)-1-(2-fluorophenyl)piperidin-3-yl]-3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
1-[(3R)-1-(2-fluorophenyl)piperidin-3-yl]-3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea has a molecular weight of 333.41 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(2-fluorophenyl)piperidin-3-yl]-3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is sourced from PubChem (CID 99850766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).