5-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzoxazole

C23H28FN3O2 — CID 146284868

IUPAC5-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzoxazole
SMILESCc1cc(OC[C@@H]2CCCN(C(C)c3cc4nc(C)oc4cc3F)C2)cc(C)n1
InChIInChI=1S/C23H28FN3O2/c1-14-8-19(9-15(2)25-14)28-13-18-6-5-7-27(12-18)16(3)20-10-22-23(11-21(20)24)29-17(4)26-22/h8-11,16,18H,5-7,12-13H2,1-4H3/t16?,18-/m1/s1
InChIKeyCRLNZEBYQXBORI-UHUGOGIASA-N
MW397.49 g/mol
LogP5.14
Rot. Bonds5

About 5-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzoxazole

5-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzoxazole (PubChem CID 146284868) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 5-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name5-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzoxazole
PubChem CID146284868
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name5-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzoxazole
SMILESCc1cc(OC[C@@H]2CCCN(C(C)c3cc4nc(C)oc4cc3F)C2)cc(C)n1
InChIInChI=1S/C23H28FN3O2/c1-14-8-19(9-15(2)25-14)28-13-18-6-5-7-27(12-18)16(3)20-10-22-23(11-21(20)24)29-17(4)26-22/h8-11,16,18H,5-7,12-13H2,1-4H3/t16?,18-/m1/s1
InChIKeyCRLNZEBYQXBORI-UHUGOGIASA-N
XLogP5.14
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.49
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzoxazole?
The IUPAC name of 5-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzoxazole (CID 146284868) is 5-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzoxazole.
What is the SMILES notation for 5-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzoxazole?
The canonical SMILES for 5-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzoxazole is Cc1cc(OC[C@@H]2CCCN(C(C)c3cc4nc(C)oc4cc3F)C2)cc(C)n1.
What is the InChIKey of 5-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzoxazole?
The InChIKey is CRLNZEBYQXBORI-UHUGOGIASA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-14-8-19(9-15(2)25-14)28-13-18-6-5-7-27(12-18)16(3)20-10-22-23(11-21(20)24)29-17(4)26-22/h8-11,16,18H,5-7,12-13H2,1-4H3/t16?,18-/m1/s1.
What are the key properties of 5-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzoxazole?
5-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzoxazole has a molecular weight of 397.49 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3R)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]piperidin-1-yl]ethyl]-6-fluoro-2-methyl-1,3-benzoxazole is sourced from PubChem (CID 146284868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).