2-(azepan-1-yl)-1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone

C22H28FN3O2 — CID 125023843

IUPAC2-(azepan-1-yl)-1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCCCCC1)N1CCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C22H28FN3O2/c23-18-9-7-17(8-10-18)14-19-15-24-22(28-19)20-6-5-13-26(20)21(27)16-25-11-3-1-2-4-12-25/h7-10,15,20H,1-6,11-14,16H2/t20-/m1/s1
InChIKeyZBDUUPSJNFLFIE-HXUWFJFHSA-N
MW385.48 g/mol
LogP3.94
Rot. Bonds5

About 2-(azepan-1-yl)-1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone

2-(azepan-1-yl)-1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 125023843) has the molecular formula C22H28FN3O2 and a molecular weight of 385.48 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID125023843
Molecular FormulaC22H28FN3O2
Molecular Weight385.48 g/mol
Exact Mass385.22
IUPAC Name2-(azepan-1-yl)-1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCCCCC1)N1CCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C22H28FN3O2/c23-18-9-7-17(8-10-18)14-19-15-24-22(28-19)20-6-5-13-26(20)21(27)16-25-11-3-1-2-4-12-25/h7-10,15,20H,1-6,11-14,16H2/t20-/m1/s1
InChIKeyZBDUUPSJNFLFIE-HXUWFJFHSA-N
XLogP3.94
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 124949631
1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-imidazol-1-ylethanone
CID 125012947
2-(2-ethylimidazol-1-yl)-1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone
CID 125020032
2-(2-fluorophenoxy)-1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone
CID 125006601
[(2R)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-pyrimidin-2-ylmethanone
CID 124957841
1-[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 110121097
1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 124961639
2-(3-fluorophenoxy)-1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone
CID 124967242
[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 124978238
[(2R)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 124952519
1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 124956706
[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 124972208

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(azepan-1-yl)-1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone (CID 125023843) is 2-(azepan-1-yl)-1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(azepan-1-yl)-1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(azepan-1-yl)-1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone is O=C(CN1CCCCCC1)N1CCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1.
What is the InChIKey of 2-(azepan-1-yl)-1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is ZBDUUPSJNFLFIE-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28FN3O2/c23-18-9-7-17(8-10-18)14-19-15-24-22(28-19)20-6-5-13-26(20)21(27)16-25-11-3-1-2-4-12-25/h7-10,15,20H,1-6,11-14,16H2/t20-/m1/s1.
What are the key properties of 2-(azepan-1-yl)-1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone?
2-(azepan-1-yl)-1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 385.48 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 125023843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).