2-[[(1R,2R)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one

C20H16FN3O2 — CID 57331046

IUPAC2-[[(1R,2R)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one
SMILESO=C1c2cccc(-c3ncco3)c2CN1C[C@@H]1C[C@H]1c1ccc(F)cn1
InChIInChI=1S/C20H16FN3O2/c21-13-4-5-18(23-9-13)16-8-12(16)10-24-11-17-14(19-22-6-7-26-19)2-1-3-15(17)20(24)25/h1-7,9,12,16H,8,10-11H2/t12-,16+/m0/s1
InChIKeyACYHORAYELIDHY-BLLLJJGKSA-N
MW349.37 g/mol
LogP3.64
Rot. Bonds4

About 2-[[(1R,2R)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one

2-[[(1R,2R)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one (PubChem CID 57331046) has the molecular formula C20H16FN3O2 and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[(1R,2R)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one
PubChem CID57331046
Molecular FormulaC20H16FN3O2
Molecular Weight349.37 g/mol
Exact Mass349.12
IUPAC Name2-[[(1R,2R)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one
SMILESO=C1c2cccc(-c3ncco3)c2CN1C[C@@H]1C[C@H]1c1ccc(F)cn1
InChIInChI=1S/C20H16FN3O2/c21-13-4-5-18(23-9-13)16-8-12(16)10-24-11-17-14(19-22-6-7-26-19)2-1-3-15(17)20(24)25/h1-7,9,12,16H,8,10-11H2/t12-,16+/m0/s1
InChIKeyACYHORAYELIDHY-BLLLJJGKSA-N
XLogP3.64
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[[(1R,2R)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one (CID 57331046) is 2-[[(1R,2R)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[[(1R,2R)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[[(1R,2R)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one is O=C1c2cccc(-c3ncco3)c2CN1C[C@@H]1C[C@H]1c1ccc(F)cn1.
What is the InChIKey of 2-[[(1R,2R)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one?
The InChIKey is ACYHORAYELIDHY-BLLLJJGKSA-N. The full InChI is InChI=1S/C20H16FN3O2/c21-13-4-5-18(23-9-13)16-8-12(16)10-24-11-17-14(19-22-6-7-26-19)2-1-3-15(17)20(24)25/h1-7,9,12,16H,8,10-11H2/t12-,16+/m0/s1.
What are the key properties of 2-[[(1R,2R)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one?
2-[[(1R,2R)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one has a molecular weight of 349.37 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-2-(5-fluoro-2-pyridinyl)cyclopropyl]methyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one is sourced from PubChem (CID 57331046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).