(2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[3-([1,2]oxazolo[5,4-b]pyridin-3-yl)phenoxy]propan-2-ol

C27H25FN4O4 — CID 58928265

IUPAC(2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[3-([1,2]oxazolo[5,4-b]pyridin-3-yl)phenoxy]propan-2-ol
SMILESO[C@@H](COc1cccc(-c2noc3ncccc23)c1)CN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C27H25FN4O4/c28-19-6-7-22-24(14-19)35-30-25(22)17-8-11-32(12-9-17)15-20(33)16-34-21-4-1-3-18(13-21)26-23-5-2-10-29-27(23)36-31-26/h1-7,10,13-14,17,20,33H,8-9,11-12,15-16H2/t20-/m1/s1
InChIKeyFBSRILYAVOUUKO-HXUWFJFHSA-N
MW488.52 g/mol
LogP4.79
Rot. Bonds7

About (2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[3-([1,2]oxazolo[5,4-b]pyridin-3-yl)phenoxy]propan-2-ol

(2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[3-([1,2]oxazolo[5,4-b]pyridin-3-yl)phenoxy]propan-2-ol (PubChem CID 58928265) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is (2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[3-([1,2]oxazolo[5,4-b]pyridin-3-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[3-([1,2]oxazolo[5,4-b]pyridin-3-yl)phenoxy]propan-2-ol
PubChem CID58928265
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC Name(2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[3-([1,2]oxazolo[5,4-b]pyridin-3-yl)phenoxy]propan-2-ol
SMILESO[C@@H](COc1cccc(-c2noc3ncccc23)c1)CN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C27H25FN4O4/c28-19-6-7-22-24(14-19)35-30-25(22)17-8-11-32(12-9-17)15-20(33)16-34-21-4-1-3-18(13-21)26-23-5-2-10-29-27(23)36-31-26/h1-7,10,13-14,17,20,33H,8-9,11-12,15-16H2/t20-/m1/s1
InChIKeyFBSRILYAVOUUKO-HXUWFJFHSA-N
XLogP4.79
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[3-([1,2]oxazolo[5,4-b]pyridin-3-yl)phenoxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[3-([1,2]oxazolo[5,4-b]pyridin-3-yl)phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[3-([1,2]oxazolo[5,4-b]pyridin-3-yl)phenoxy]propan-2-ol (CID 58928265) is (2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[3-([1,2]oxazolo[5,4-b]pyridin-3-yl)phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[3-([1,2]oxazolo[5,4-b]pyridin-3-yl)phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[3-([1,2]oxazolo[5,4-b]pyridin-3-yl)phenoxy]propan-2-ol is O[C@@H](COc1cccc(-c2noc3ncccc23)c1)CN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of (2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[3-([1,2]oxazolo[5,4-b]pyridin-3-yl)phenoxy]propan-2-ol?
The InChIKey is FBSRILYAVOUUKO-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H25FN4O4/c28-19-6-7-22-24(14-19)35-30-25(22)17-8-11-32(12-9-17)15-20(33)16-34-21-4-1-3-18(13-21)26-23-5-2-10-29-27(23)36-31-26/h1-7,10,13-14,17,20,33H,8-9,11-12,15-16H2/t20-/m1/s1.
What are the key properties of (2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[3-([1,2]oxazolo[5,4-b]pyridin-3-yl)phenoxy]propan-2-ol?
(2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[3-([1,2]oxazolo[5,4-b]pyridin-3-yl)phenoxy]propan-2-ol has a molecular weight of 488.52 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-[3-([1,2]oxazolo[5,4-b]pyridin-3-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 58928265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).