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

C18H20F3N3O2 — CID 110646494

IUPAC[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(CN2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)no1
InChIInChI=1S/C18H20F3N3O2/c1-13-11-16(22-26-13)12-23-7-2-8-24(10-9-23)17(25)14-3-5-15(6-4-14)18(19,20)21/h3-6,11H,2,7-10,12H2,1H3
InChIKeyFOQSBMKOBILTRA-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.35
Rot. Bonds3

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

[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 110646494) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is [4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID110646494
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(CN2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)no1
InChIInChI=1S/C18H20F3N3O2/c1-13-11-16(22-26-13)12-23-7-2-8-24(10-9-23)17(25)14-3-5-15(6-4-14)18(19,20)21/h3-6,11H,2,7-10,12H2,1H3
InChIKeyFOQSBMKOBILTRA-UHFFFAOYSA-N
XLogP3.35
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

(4-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 110423049
(3,4-dichlorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 110423059
(2-chloro-6-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 110646489
[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone
CID 86908238
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 71942307
2-(4-fluorophenyl)-1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110423065
[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-(3-phenylphenyl)methanone
CID 110646405
(5-methylfuran-2-yl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methanone
CID 56810132
(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 2422199
(2-cyclobutylpyrazol-3-yl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 138025303
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55361222
(3-ethoxy-4-methoxyphenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methanone
CID 86908243

Frequently Asked Questions

What is the IUPAC name of [4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 110646494) is [4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1cc(CN2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)no1.
What is the InChIKey of [4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is FOQSBMKOBILTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-13-11-16(22-26-13)12-23-7-2-8-24(10-9-23)17(25)14-3-5-15(6-4-14)18(19,20)21/h3-6,11H,2,7-10,12H2,1H3.
What are the key properties of [4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 367.37 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 110646494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).