[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methanone

C20H21FN2O2 — CID 46972664

IUPAC[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methanone
SMILESO=C([C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C20H21FN2O2/c21-15-3-4-16-18(11-15)25-22-19(16)13-5-7-23(8-6-13)20(24)17-10-12-1-2-14(17)9-12/h1-4,11-14,17H,5-10H2/t12-,14+,17-/m1/s1
InChIKeyXMCFBBQFKWWEQR-HACGYAERSA-N
MW340.40 g/mol
LogP3.89
Rot. Bonds2

About [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methanone

[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methanone (PubChem CID 46972664) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methanone
PubChem CID46972664
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methanone
SMILESO=C([C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C20H21FN2O2/c21-15-3-4-16-18(11-15)25-22-19(16)13-5-7-23(8-6-13)20(24)17-10-12-1-2-14(17)9-12/h1-4,11-14,17H,5-10H2/t12-,14+,17-/m1/s1
InChIKeyXMCFBBQFKWWEQR-HACGYAERSA-N
XLogP3.89
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methanone (CID 46972664) is [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methanone is O=C([C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is XMCFBBQFKWWEQR-HACGYAERSA-N. The full InChI is InChI=1S/C20H21FN2O2/c21-15-3-4-16-18(11-15)25-22-19(16)13-5-7-23(8-6-13)20(24)17-10-12-1-2-14(17)9-12/h1-4,11-14,17H,5-10H2/t12-,14+,17-/m1/s1.
What are the key properties of [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methanone?
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 340.40 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 46972664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).