(3,5-dimethyl-1,2-oxazol-4-yl)-[(2R)-2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]methanone

C21H22FN3O3 — CID 92605364

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)-[(2R)-2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]methanone
SMILESCc1noc(C)c1C(=O)N1CCCCC[C@@H]1c1cc(-c2ccc(F)cc2)on1
InChIInChI=1S/C21H22FN3O3/c1-13-20(14(2)27-23-13)21(26)25-11-5-3-4-6-18(25)17-12-19(28-24-17)15-7-9-16(22)10-8-15/h7-10,12,18H,3-6,11H2,1-2H3/t18-/m1/s1
InChIKeyFLAXQROSSBDTMC-GOSISDBHSA-N
MW383.42 g/mol
LogP4.84
Rot. Bonds3

About (3,5-dimethyl-1,2-oxazol-4-yl)-[(2R)-2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]methanone

(3,5-dimethyl-1,2-oxazol-4-yl)-[(2R)-2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]methanone (PubChem CID 92605364) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)-[(2R)-2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)-[(2R)-2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]methanone
PubChem CID92605364
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)-[(2R)-2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]methanone
SMILESCc1noc(C)c1C(=O)N1CCCCC[C@@H]1c1cc(-c2ccc(F)cc2)on1
InChIInChI=1S/C21H22FN3O3/c1-13-20(14(2)27-23-13)21(26)25-11-5-3-4-6-18(25)17-12-19(28-24-17)15-7-9-16(22)10-8-15/h7-10,12,18H,3-6,11H2,1-2H3/t18-/m1/s1
InChIKeyFLAXQROSSBDTMC-GOSISDBHSA-N
XLogP4.84
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methanone
CID 92893531
(3,5-dimethyl-1,2-oxazol-4-yl)-[(2S)-2-(5-propyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 92731798
1-[2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 46952877
(3,5-dimethyl-1,2-oxazol-4-yl)-(2-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)methanone
CID 110118399
(3,5-dimethyl-1,2-oxazol-4-yl)-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 86768613
[2-(4-fluorophenyl)piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 70770427
(3,5-dimethyl-1,2-oxazol-4-yl)-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 53013793
[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 95053533
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 95053347
2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone
CID 110219894
[(2S)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylpyrimidin-4-yl]piperidin-1-yl]-(3-fluorophenyl)methanone
CID 124994489
[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
CID 51587969

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-[(2R)-2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]methanone?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-[(2R)-2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]methanone (CID 92605364) is (3,5-dimethyl-1,2-oxazol-4-yl)-[(2R)-2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]methanone.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)-[(2R)-2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]methanone?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)-[(2R)-2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]methanone is Cc1noc(C)c1C(=O)N1CCCCC[C@@H]1c1cc(-c2ccc(F)cc2)on1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)-[(2R)-2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]methanone?
The InChIKey is FLAXQROSSBDTMC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-13-20(14(2)27-23-13)21(26)25-11-5-3-4-6-18(25)17-12-19(28-24-17)15-7-9-16(22)10-8-15/h7-10,12,18H,3-6,11H2,1-2H3/t18-/m1/s1.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)-[(2R)-2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]methanone?
(3,5-dimethyl-1,2-oxazol-4-yl)-[(2R)-2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]methanone has a molecular weight of 383.42 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)-[(2R)-2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]azepan-1-yl]methanone is sourced from PubChem (CID 92605364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).