5-[(2S)-1-[(2-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole

C17H21FN2O — CID 51584502

IUPAC5-[(2S)-1-[(2-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
SMILESCc1cc([C@@H]2CCCCCN2Cc2ccccc2F)on1
InChIInChI=1S/C17H21FN2O/c1-13-11-17(21-19-13)16-9-3-2-6-10-20(16)12-14-7-4-5-8-15(14)18/h4-5,7-8,11,16H,2-3,6,9-10,12H2,1H3/t16-/m0/s1
InChIKeyHMGKRVZJTZNNHZ-INIZCTEOSA-N
MW288.37 g/mol
LogP4.24
Rot. Bonds3

About 5-[(2S)-1-[(2-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole

5-[(2S)-1-[(2-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole (PubChem CID 51584502) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 5-[(2S)-1-[(2-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[(2S)-1-[(2-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
PubChem CID51584502
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name5-[(2S)-1-[(2-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
SMILESCc1cc([C@@H]2CCCCCN2Cc2ccccc2F)on1
InChIInChI=1S/C17H21FN2O/c1-13-11-17(21-19-13)16-9-3-2-6-10-20(16)12-14-7-4-5-8-15(14)18/h4-5,7-8,11,16H,2-3,6,9-10,12H2,1H3/t16-/m0/s1
InChIKeyHMGKRVZJTZNNHZ-INIZCTEOSA-N
XLogP4.24
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol
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5-[1-[(4-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
CID 46952927
5-[(2S)-1-[(3-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
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5-[(2S)-1-benzylpyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 66854958
3-methyl-5-[(2R)-1-[(6-methyl-2-pyridinyl)methyl]azepan-2-yl]-1,2-oxazole
CID 92561583
5-[1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 53034979
5-[(2S)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 95056201
3-[[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methyl]chromen-4-one
CID 110214920
5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
CID 92554036
5-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 53009613
3-methyl-5-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole
CID 92554050

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[(2-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[(2S)-1-[(2-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole (CID 51584502) is 5-[(2S)-1-[(2-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[(2S)-1-[(2-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[(2S)-1-[(2-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole is Cc1cc([C@@H]2CCCCCN2Cc2ccccc2F)on1.
What is the InChIKey of 5-[(2S)-1-[(2-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole?
The InChIKey is HMGKRVZJTZNNHZ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-13-11-17(21-19-13)16-9-3-2-6-10-20(16)12-14-7-4-5-8-15(14)18/h4-5,7-8,11,16H,2-3,6,9-10,12H2,1H3/t16-/m0/s1.
What are the key properties of 5-[(2S)-1-[(2-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole?
5-[(2S)-1-[(2-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole has a molecular weight of 288.37 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-[(2-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 51584502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).