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

C17H21FN2O — CID 51584498

IUPAC5-[(2S)-1-[(3-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
SMILESCc1cc([C@@H]2CCCCCN2Cc2cccc(F)c2)on1
InChIInChI=1S/C17H21FN2O/c1-13-10-17(21-19-13)16-8-3-2-4-9-20(16)12-14-6-5-7-15(18)11-14/h5-7,10-11,16H,2-4,8-9,12H2,1H3/t16-/m0/s1
InChIKeyBMXZDCKZCPIAER-INIZCTEOSA-N
MW288.37 g/mol
LogP4.24
Rot. Bonds3

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

5-[(2S)-1-[(3-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole (PubChem CID 51584498) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 5-[(2S)-1-[(3-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[(2S)-1-[(3-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
PubChem CID51584498
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name5-[(2S)-1-[(3-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
SMILESCc1cc([C@@H]2CCCCCN2Cc2cccc(F)c2)on1
InChIInChI=1S/C17H21FN2O/c1-13-10-17(21-19-13)16-8-3-2-4-9-20(16)12-14-6-5-7-15(18)11-14/h5-7,10-11,16H,2-4,8-9,12H2,1H3/t16-/m0/s1
InChIKeyBMXZDCKZCPIAER-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

5-[1-[(4-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
CID 46952927
3-methyl-5-[(2R)-1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 94415401
5-[(2S)-1-benzylpyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 66854958
5-[(2S)-1-[(2-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
CID 51584502
3-methyl-5-[(2R)-1-[(6-methyl-2-pyridinyl)methyl]azepan-2-yl]-1,2-oxazole
CID 92561583
5-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 53009613
5-[(2R)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 95056207
3-methyl-5-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole
CID 92554050
3-methyl-5-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole
CID 92554049
3-methyl-5-[(2S)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 94415528
1-[(3-fluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
CID 46952888
2-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol
CID 53009621

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[(3-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[(2S)-1-[(3-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole (CID 51584498) is 5-[(2S)-1-[(3-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[(2S)-1-[(3-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[(2S)-1-[(3-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole is Cc1cc([C@@H]2CCCCCN2Cc2cccc(F)c2)on1.
What is the InChIKey of 5-[(2S)-1-[(3-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole?
The InChIKey is BMXZDCKZCPIAER-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-13-10-17(21-19-13)16-8-3-2-4-9-20(16)12-14-6-5-7-15(18)11-14/h5-7,10-11,16H,2-4,8-9,12H2,1H3/t16-/m0/s1.
What are the key properties of 5-[(2S)-1-[(3-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole?
5-[(2S)-1-[(3-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-[(3-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 51584498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).