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

C18H21N3O4 — CID 110645731

IUPAC1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
SMILESCc1cc(C(=O)N2CCCN(C(=O)COc3ccccc3)CC2)no1
InChIInChI=1S/C18H21N3O4/c1-14-12-16(19-25-14)18(23)21-9-5-8-20(10-11-21)17(22)13-24-15-6-3-2-4-7-15/h2-4,6-7,12H,5,8-11,13H2,1H3
InChIKeyWZQPOFFVRMPDTK-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.74
Rot. Bonds4

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

1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone (PubChem CID 110645731) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
PubChem CID110645731
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
SMILESCc1cc(C(=O)N2CCCN(C(=O)COc3ccccc3)CC2)no1
InChIInChI=1S/C18H21N3O4/c1-14-12-16(19-25-14)18(23)21-9-5-8-20(10-11-21)17(22)13-24-15-6-3-2-4-7-15/h2-4,6-7,12H,5,8-11,13H2,1H3
InChIKeyWZQPOFFVRMPDTK-UHFFFAOYSA-N
XLogP1.74
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110645733
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 110328449
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110645725
[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 110645702
1-[4-[5-(furan-2-yl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone
CID 110328710
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110798222
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone
CID 108568669
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240
3-(4-methoxyphenyl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110645765
2-(3-methylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809812
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
methyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110645755

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone (CID 110645731) is 1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone is Cc1cc(C(=O)N2CCCN(C(=O)COc3ccccc3)CC2)no1.
What is the InChIKey of 1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone?
The InChIKey is WZQPOFFVRMPDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-14-12-16(19-25-14)18(23)21-9-5-8-20(10-11-21)17(22)13-24-15-6-3-2-4-7-15/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-phenoxyethanone?
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone has a molecular weight of 343.38 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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-phenoxyethanone is sourced from PubChem (CID 110645731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).