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

C19H23N3O4 — CID 110645733

IUPAC1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
SMILESCc1cc(C(=O)N2CCCN(C(=O)CCOc3ccccc3)CC2)no1
InChIInChI=1S/C19H23N3O4/c1-15-14-17(20-26-15)19(24)22-10-5-9-21(11-12-22)18(23)8-13-25-16-6-3-2-4-7-16/h2-4,6-7,14H,5,8-13H2,1H3
InChIKeyVLSQSQQLFCRVOA-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.13
Rot. Bonds5

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

1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one (PubChem CID 110645733) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
PubChem CID110645733
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
SMILESCc1cc(C(=O)N2CCCN(C(=O)CCOc3ccccc3)CC2)no1
InChIInChI=1S/C19H23N3O4/c1-15-14-17(20-26-15)19(24)22-10-5-9-21(11-12-22)18(23)8-13-25-16-6-3-2-4-7-16/h2-4,6-7,14H,5,8-13H2,1H3
InChIKeyVLSQSQQLFCRVOA-UHFFFAOYSA-N
XLogP2.13
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one with MolForge

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Related Compounds

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-phenoxyethanone
CID 110645731
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110645725
4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]butan-1-one
CID 108569080
[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 110645702
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110798285
3-(4-methoxyphenyl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110645765
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547509
1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one
CID 112507736
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108544802
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110798374
3-[4-(4-phenoxybutanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 108546999

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one?
The IUPAC name of 1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one (CID 110645733) is 1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one.
What is the SMILES notation for 1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one?
The canonical SMILES for 1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one is Cc1cc(C(=O)N2CCCN(C(=O)CCOc3ccccc3)CC2)no1.
What is the InChIKey of 1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one?
The InChIKey is VLSQSQQLFCRVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-15-14-17(20-26-15)19(24)22-10-5-9-21(11-12-22)18(23)8-13-25-16-6-3-2-4-7-16/h2-4,6-7,14H,5,8-13H2,1H3.
What are the key properties of 1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one?
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one has a molecular weight of 357.41 g/mol, XLogP of 2.13, 5 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]-3-phenoxypropan-1-one is sourced from PubChem (CID 110645733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).