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

C17H21N3O2 — CID 30760408

IUPAC1-[4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2cc(-c3ccccc3)no2)CC1
InChIInChI=1S/C17H21N3O2/c1-14(21)20-9-5-8-19(10-11-20)13-16-12-17(18-22-16)15-6-3-2-4-7-15/h2-4,6-7,12H,5,8-11,13H2,1H3
InChIKeyKNOGXRNNOBYUDI-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.40
Rot. Bonds3

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

1-[4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 30760408) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID30760408
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-[4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2cc(-c3ccccc3)no2)CC1
InChIInChI=1S/C17H21N3O2/c1-14(21)20-9-5-8-19(10-11-20)13-16-12-17(18-22-16)15-6-3-2-4-7-15/h2-4,6-7,12H,5,8-11,13H2,1H3
InChIKeyKNOGXRNNOBYUDI-UHFFFAOYSA-N
XLogP2.40
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenoxy)-1-[4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 78877405
1-[(2R)-2-[(2S)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95305012
1-[3-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 110129866
2-[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]acetyl chloride
CID 58504285
1-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 51271733
5-(azocan-1-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole
CID 55648727
[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38429477
(3-phenyl-1,2-oxazol-5-yl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate
CID 37143786
1-[2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 110091622
2-[4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 134018590
[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 55668581
[4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]-quinoxalin-2-ylmethanone
CID 139598913

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone (CID 30760408) is 1-[4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(Cc2cc(-c3ccccc3)no2)CC1.
What is the InChIKey of 1-[4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is KNOGXRNNOBYUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-14(21)20-9-5-8-19(10-11-20)13-16-12-17(18-22-16)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-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 299.37 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 30760408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).