3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole

C21H24FN5O — CID 99821665

IUPAC3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc([C@H](C)N3CCCN(c4ccccn4)CC3)n2)cc1F
InChIInChI=1S/C21H24FN5O/c1-15-7-8-17(14-18(15)22)20-24-21(28-25-20)16(2)26-10-5-11-27(13-12-26)19-6-3-4-9-23-19/h3-4,6-9,14,16H,5,10-13H2,1-2H3/t16-/m0/s1
InChIKeyYZYFWJDJUXJRCH-INIZCTEOSA-N
MW381.46 g/mol
LogP3.85
Rot. Bonds4

About 3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole

3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole (PubChem CID 99821665) has the molecular formula C21H24FN5O and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole
PubChem CID99821665
Molecular FormulaC21H24FN5O
Molecular Weight381.46 g/mol
Exact Mass381.20
IUPAC Name3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc([C@H](C)N3CCCN(c4ccccn4)CC3)n2)cc1F
InChIInChI=1S/C21H24FN5O/c1-15-7-8-17(14-18(15)22)20-24-21(28-25-20)16(2)26-10-5-11-27(13-12-26)19-6-3-4-9-23-19/h3-4,6-9,14,16H,5,10-13H2,1-2H3/t16-/m0/s1
InChIKeyYZYFWJDJUXJRCH-INIZCTEOSA-N
XLogP3.85
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole (CID 99821665) is 3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole is Cc1ccc(-c2noc([C@H](C)N3CCCN(c4ccccn4)CC3)n2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole?
The InChIKey is YZYFWJDJUXJRCH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24FN5O/c1-15-7-8-17(14-18(15)22)20-24-21(28-25-20)16(2)26-10-5-11-27(13-12-26)19-6-3-4-9-23-19/h3-4,6-9,14,16H,5,10-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole?
3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole has a molecular weight of 381.46 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-5-[(1S)-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 99821665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).