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

C18H21N3O3 — CID 110645725

IUPAC1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
SMILESCc1cc(C(=O)N2CCCN(C(=O)Cc3ccccc3)CC2)no1
InChIInChI=1S/C18H21N3O3/c1-14-12-16(19-24-14)18(23)21-9-5-8-20(10-11-21)17(22)13-15-6-3-2-4-7-15/h2-4,6-7,12H,5,8-11,13H2,1H3
InChIKeyCVIBBPMYEQXMLW-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.90
Rot. Bonds3

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

1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone (PubChem CID 110645725) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
PubChem CID110645725
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
SMILESCc1cc(C(=O)N2CCCN(C(=O)Cc3ccccc3)CC2)no1
InChIInChI=1S/C18H21N3O3/c1-14-12-16(19-24-14)18(23)21-9-5-8-20(10-11-21)17(22)13-15-6-3-2-4-7-15/h2-4,6-7,12H,5,8-11,13H2,1H3
InChIKeyCVIBBPMYEQXMLW-UHFFFAOYSA-N
XLogP1.90
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110714939
[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 110645702
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110645731
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110645733
2-phenyl-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110808251
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
N-[2-[2-(5-methyl-1,2-oxazole-3-carbonyl)pyrazolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 3857154
3-(4-methoxyphenyl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110645765
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 110328449
methyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110645755
(5-methyl-1,2-oxazol-3-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1246806

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone (CID 110645725) is 1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone is Cc1cc(C(=O)N2CCCN(C(=O)Cc3ccccc3)CC2)no1.
What is the InChIKey of 1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone?
The InChIKey is CVIBBPMYEQXMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-14-12-16(19-24-14)18(23)21-9-5-8-20(10-11-21)17(22)13-15-6-3-2-4-7-15/h2-4,6-7,12H,5,8-11,13H2,1H3.
What are the key properties of 1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone?
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone has a molecular weight of 327.38 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone is sourced from PubChem (CID 110645725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).