1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one

C20H27N3O3 — CID 72878121

IUPAC1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CCN(Cc2ccccc2)CC(O)C1
InChIInChI=1S/C20H27N3O3/c1-15-19(16(2)26-21-15)8-9-20(25)23-11-10-22(13-18(24)14-23)12-17-6-4-3-5-7-17/h3-7,18,24H,8-14H2,1-2H3
InChIKeyWWFLPLHHCOHQNO-UHFFFAOYSA-N
MW357.45 g/mol
LogP1.93
Rot. Bonds5

About 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one

1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one (PubChem CID 72878121) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
PubChem CID72878121
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CCN(Cc2ccccc2)CC(O)C1
InChIInChI=1S/C20H27N3O3/c1-15-19(16(2)26-21-15)8-9-20(25)23-11-10-22(13-18(24)14-23)12-17-6-4-3-5-7-17/h3-7,18,24H,8-14H2,1-2H3
InChIKeyWWFLPLHHCOHQNO-UHFFFAOYSA-N
XLogP1.93
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 78792622
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-phenylmorpholin-4-yl)propan-1-one
CID 71707666
1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 97283699
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
CID 78829276
1-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 134700820
1-[(2R)-2-(2-chlorophenyl)morpholin-4-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 95281367
4-benzyl-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-methylpiperazine-2-carboxamide
CID 175657840
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 78791717
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 95845538
1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 97276411
1-acetyl-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-1,4-diazepane-6-carboxamide
CID 110107423
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 154738961

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one?
The IUPAC name of 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one (CID 72878121) is 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one?
The canonical SMILES for 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one is Cc1noc(C)c1CCC(=O)N1CCN(Cc2ccccc2)CC(O)C1.
What is the InChIKey of 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one?
The InChIKey is WWFLPLHHCOHQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-15-19(16(2)26-21-15)8-9-20(25)23-11-10-22(13-18(24)14-23)12-17-6-4-3-5-7-17/h3-7,18,24H,8-14H2,1-2H3.
What are the key properties of 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one?
1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one has a molecular weight of 357.45 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one is sourced from PubChem (CID 72878121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).