1-[[3-[(3S)-3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one

C19H22FN3O3 — CID 95212564

IUPAC1-[[3-[(3S)-3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one
SMILESO=C1CCCCCN1Cc1nc([C@@]2(c3ccc(F)cc3)CCOC2)no1
InChIInChI=1S/C19H22FN3O3/c20-15-7-5-14(6-8-15)19(9-11-25-13-19)18-21-16(26-22-18)12-23-10-3-1-2-4-17(23)24/h5-8H,1-4,9-13H2/t19-/m0/s1
InChIKeyDQFZSZKQGBISNA-IBGZPJMESA-N
MW359.40 g/mol
LogP2.82
Rot. Bonds4

About 1-[[3-[(3S)-3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one

1-[[3-[(3S)-3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one (PubChem CID 95212564) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is 1-[[3-[(3S)-3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name1-[[3-[(3S)-3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one
PubChem CID95212564
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name1-[[3-[(3S)-3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one
SMILESO=C1CCCCCN1Cc1nc([C@@]2(c3ccc(F)cc3)CCOC2)no1
InChIInChI=1S/C19H22FN3O3/c20-15-7-5-14(6-8-15)19(9-11-25-13-19)18-21-16(26-22-18)12-23-10-3-1-2-4-17(23)24/h5-8H,1-4,9-13H2/t19-/m0/s1
InChIKeyDQFZSZKQGBISNA-IBGZPJMESA-N
XLogP2.82
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 45190975
1-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]azocan-2-one;hydrochloride
CID 120856030
1-[3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 56712323
3-[3-(4-fluorophenyl)oxolan-3-yl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 56717288
3-[1-(4-fluorophenyl)cyclopropyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 143660624
1-[(4-fluorophenyl)methyl]azepan-2-one
CID 154273809
1-[[3-[1-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-2-carboxamide
CID 173138107
3-[3-[(3R)-3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]-1,4,6-trimethylpyridin-2-one
CID 95204467
1-[2-[(2S)-1-[[3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one
CID 25449787
1-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one
CID 28872437
3-[3-[1-(4-fluorophenyl)cyclohexyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 166239044
1-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one
CID 71823752

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3S)-3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one?
The IUPAC name of 1-[[3-[(3S)-3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one (CID 95212564) is 1-[[3-[(3S)-3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one.
What is the SMILES notation for 1-[[3-[(3S)-3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one?
The canonical SMILES for 1-[[3-[(3S)-3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one is O=C1CCCCCN1Cc1nc([C@@]2(c3ccc(F)cc3)CCOC2)no1.
What is the InChIKey of 1-[[3-[(3S)-3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one?
The InChIKey is DQFZSZKQGBISNA-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22FN3O3/c20-15-7-5-14(6-8-15)19(9-11-25-13-19)18-21-16(26-22-18)12-23-10-3-1-2-4-17(23)24/h5-8H,1-4,9-13H2/t19-/m0/s1.
What are the key properties of 1-[[3-[(3S)-3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one?
1-[[3-[(3S)-3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one has a molecular weight of 359.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3S)-3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one is sourced from PubChem (CID 95212564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).