3-(4-methoxyphenyl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one

C20H25N3O4 — CID 110645765

IUPAC3-(4-methoxyphenyl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCN(C(=O)c3cc(C)on3)CC2)cc1
InChIInChI=1S/C20H25N3O4/c1-15-14-18(21-27-15)20(25)23-11-3-10-22(12-13-23)19(24)9-6-16-4-7-17(26-2)8-5-16/h4-5,7-8,14H,3,6,9-13H2,1-2H3
InChIKeyWLMKUJZCKNRSKO-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.30
Rot. Bonds5

About 3-(4-methoxyphenyl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one

3-(4-methoxyphenyl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110645765) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID110645765
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name3-(4-methoxyphenyl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCN(C(=O)c3cc(C)on3)CC2)cc1
InChIInChI=1S/C20H25N3O4/c1-15-14-18(21-27-15)20(25)23-11-3-10-22(12-13-23)19(24)9-6-16-4-7-17(26-2)8-5-16/h4-5,7-8,14H,3,6,9-13H2,1-2H3
InChIKeyWLMKUJZCKNRSKO-UHFFFAOYSA-N
XLogP2.30
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methoxyphenyl)-1-[4-(5-methyl-1,2-oxazol-3-yl)piperazin-1-yl]propan-1-one
CID 110645900
1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 60619014
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110645733
ethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate
CID 110799154
[(3R)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 25304662
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110645725
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110645731
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 134700805
methyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110645755
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110365914
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110714939
3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110611368

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 110645765) is 3-(4-methoxyphenyl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCCN(C(=O)c3cc(C)on3)CC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is WLMKUJZCKNRSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-15-14-18(21-27-15)20(25)23-11-3-10-22(12-13-23)19(24)9-6-16-4-7-17(26-2)8-5-16/h4-5,7-8,14H,3,6,9-13H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
3-(4-methoxyphenyl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 371.44 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110645765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).