[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone

C17H17FN2O2 — CID 126428959

IUPAC[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
SMILESO=C(c1onc2c1CCCC2)N1CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H17FN2O2/c18-12-7-5-11(6-8-12)15-9-10-20(15)17(21)16-13-3-1-2-4-14(13)19-22-16/h5-8,15H,1-4,9-10H2/t15-/m0/s1
InChIKeyWATYXVASYVQUKF-HNNXBMFYSA-N
MW300.33 g/mol
LogP3.28
Rot. Bonds2

About [(2S)-2-(4-fluorophenyl)azetidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone

[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone (PubChem CID 126428959) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is [(2S)-2-(4-fluorophenyl)azetidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
PubChem CID126428959
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
SMILESO=C(c1onc2c1CCCC2)N1CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H17FN2O2/c18-12-7-5-11(6-8-12)15-9-10-20(15)17(21)16-13-3-1-2-4-14(13)19-22-16/h5-8,15H,1-4,9-10H2/t15-/m0/s1
InChIKeyWATYXVASYVQUKF-HNNXBMFYSA-N
XLogP3.28
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
CID 122131298
[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126451015
[2-(4-fluorophenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 53001446
[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 138034649
[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126424495
[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 122131096
[5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]-[(2S)-2-(4-fluorophenyl)azetidin-1-yl]methanone
CID 95200907
[2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone
CID 78840753
(2-ethyl-4-methyl-1,3-oxazol-5-yl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 70704985
[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
CID 124847822
[(3R)-3-[(6-fluoroquinazolin-4-yl)amino]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 138008127
[2-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 55597209

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-fluorophenyl)azetidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?
The IUPAC name of [(2S)-2-(4-fluorophenyl)azetidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone (CID 126428959) is [(2S)-2-(4-fluorophenyl)azetidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone.
What is the SMILES notation for [(2S)-2-(4-fluorophenyl)azetidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?
The canonical SMILES for [(2S)-2-(4-fluorophenyl)azetidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone is O=C(c1onc2c1CCCC2)N1CC[C@H]1c1ccc(F)cc1.
What is the InChIKey of [(2S)-2-(4-fluorophenyl)azetidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?
The InChIKey is WATYXVASYVQUKF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17FN2O2/c18-12-7-5-11(6-8-12)15-9-10-20(15)17(21)16-13-3-1-2-4-14(13)19-22-16/h5-8,15H,1-4,9-10H2/t15-/m0/s1.
What are the key properties of [(2S)-2-(4-fluorophenyl)azetidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone?
[(2S)-2-(4-fluorophenyl)azetidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone has a molecular weight of 300.33 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-fluorophenyl)azetidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone is sourced from PubChem (CID 126428959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).