1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one

C24H25FN4O3 — CID 86924265

IUPAC1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
SMILESCc1ccc(-c2nnc(CCC(=O)N3CCCN(C(=O)c4ccccc4F)CC3)o2)cc1
InChIInChI=1S/C24H25FN4O3/c1-17-7-9-18(10-8-17)23-27-26-21(32-23)11-12-22(30)28-13-4-14-29(16-15-28)24(31)19-5-2-3-6-20(19)25/h2-3,5-10H,4,11-16H2,1H3
InChIKeyYACLWOAYBGWXLF-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.49
Rot. Bonds5

About 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one

1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one (PubChem CID 86924265) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
PubChem CID86924265
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
SMILESCc1ccc(-c2nnc(CCC(=O)N3CCCN(C(=O)c4ccccc4F)CC3)o2)cc1
InChIInChI=1S/C24H25FN4O3/c1-17-7-9-18(10-8-17)23-27-26-21(32-23)11-12-22(30)28-13-4-14-29(16-15-28)24(31)19-5-2-3-6-20(19)25/h2-3,5-10H,4,11-16H2,1H3
InChIKeyYACLWOAYBGWXLF-UHFFFAOYSA-N
XLogP3.49
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-piperidin-1-ylpropan-1-one
CID 110333957
1-(4-acetylpiperazin-1-yl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 51218726
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one
CID 56521156
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 51263196
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
CID 86905277
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 86905384
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 78898612
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 51217103
4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]piperazine-1-carbaldehyde
CID 110333746
1-(azepan-1-yl)-3-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 110330551
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one
CID 78850355

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one?
The IUPAC name of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one (CID 86924265) is 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one?
The canonical SMILES for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one is Cc1ccc(-c2nnc(CCC(=O)N3CCCN(C(=O)c4ccccc4F)CC3)o2)cc1.
What is the InChIKey of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one?
The InChIKey is YACLWOAYBGWXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-17-7-9-18(10-8-17)23-27-26-21(32-23)11-12-22(30)28-13-4-14-29(16-15-28)24(31)19-5-2-3-6-20(19)25/h2-3,5-10H,4,11-16H2,1H3.
What are the key properties of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one?
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one has a molecular weight of 436.49 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one is sourced from PubChem (CID 86924265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).