[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone

C22H23FN4O2 — CID 33028744

IUPAC[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
SMILESCc1noc(-c2ccc(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)cc2)n1
InChIInChI=1S/C22H23FN4O2/c1-16-24-21(29-25-16)18-5-7-19(8-6-18)22(28)27-12-2-11-26(13-14-27)15-17-3-9-20(23)10-4-17/h3-10H,2,11-15H2,1H3
InChIKeyQYYCHNYAKOJQEX-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.53
Rot. Bonds4

About [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone

[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone (PubChem CID 33028744) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
PubChem CID33028744
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
SMILESCc1noc(-c2ccc(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)cc2)n1
InChIInChI=1S/C22H23FN4O2/c1-16-24-21(29-25-16)18-5-7-19(8-6-18)22(28)27-12-2-11-26(13-14-27)15-17-3-9-20(23)10-4-17/h3-10H,2,11-15H2,1H3
InChIKeyQYYCHNYAKOJQEX-UHFFFAOYSA-N
XLogP3.53
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 39950040
(4-ethylphenyl)-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone
CID 42879635
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38431752
(4-ethylpiperazin-1-yl)-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone
CID 50828587
(4-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 110423049
(4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 146061253
[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]-piperidin-1-ylmethanone
CID 50828633
(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23879138
[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38429477
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 18284827
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
(4-fluorophenyl)-[4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]methanone
CID 33218328

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone?
The IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone (CID 33028744) is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone is Cc1noc(-c2ccc(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)cc2)n1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone?
The InChIKey is QYYCHNYAKOJQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-16-24-21(29-25-16)18-5-7-19(8-6-18)22(28)27-12-2-11-26(13-14-27)15-17-3-9-20(23)10-4-17/h3-10H,2,11-15H2,1H3.
What are the key properties of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone?
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone has a molecular weight of 394.45 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone is sourced from PubChem (CID 33028744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).