4-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-propan-2-yl-1,4-diazepan-2-one

C20H28N4O4 — CID 45161438

IUPAC4-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-propan-2-yl-1,4-diazepan-2-one
SMILESCOc1ccc(CN2CC(=O)N(C(C)C)CC(OCc3noc(C)n3)C2)cc1
InChIInChI=1S/C20H28N4O4/c1-14(2)24-11-18(27-13-19-21-15(3)28-22-19)10-23(12-20(24)25)9-16-5-7-17(26-4)8-6-16/h5-8,14,18H,9-13H2,1-4H3
InChIKeyBAXSMVDWZJGXQJ-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.02
Rot. Bonds7

About 4-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-propan-2-yl-1,4-diazepan-2-one

4-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-propan-2-yl-1,4-diazepan-2-one (PubChem CID 45161438) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-propan-2-yl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-propan-2-yl-1,4-diazepan-2-one
PubChem CID45161438
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name4-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-propan-2-yl-1,4-diazepan-2-one
SMILESCOc1ccc(CN2CC(=O)N(C(C)C)CC(OCc3noc(C)n3)C2)cc1
InChIInChI=1S/C20H28N4O4/c1-14(2)24-11-18(27-13-19-21-15(3)28-22-19)10-23(12-20(24)25)9-16-5-7-17(26-4)8-6-16/h5-8,14,18H,9-13H2,1-4H3
InChIKeyBAXSMVDWZJGXQJ-UHFFFAOYSA-N
XLogP2.02
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-4-(2-methylpropyl)-1-propan-2-yl-1,4-diazepan-2-one
CID 45159926
(6R)-1-propan-2-yl-4-(pyridin-3-ylmethyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 26228502
(6S)-4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-propan-2-yl-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 26141579
4-[(4-hydroxyphenyl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45163295
3-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-oxadiazole
CID 12762723
1-[(4-methoxyphenyl)methyl]-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-2-one
CID 86795606
(6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26232070
(6R)-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-1-propan-2-yl-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 26134284
(6S)-6-[(3,5-dimethoxyphenyl)methoxy]-1-propan-2-yl-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26221312
(6R)-4-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 29180937
2-(4-methoxyphenyl)-N-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)acetamide
CID 110736682
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide
CID 55637352

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-propan-2-yl-1,4-diazepan-2-one?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-propan-2-yl-1,4-diazepan-2-one (CID 45161438) is 4-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-propan-2-yl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-propan-2-yl-1,4-diazepan-2-one?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-propan-2-yl-1,4-diazepan-2-one is COc1ccc(CN2CC(=O)N(C(C)C)CC(OCc3noc(C)n3)C2)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-propan-2-yl-1,4-diazepan-2-one?
The InChIKey is BAXSMVDWZJGXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-14(2)24-11-18(27-13-19-21-15(3)28-22-19)10-23(12-20(24)25)9-16-5-7-17(26-4)8-6-16/h5-8,14,18H,9-13H2,1-4H3.
What are the key properties of 4-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-propan-2-yl-1,4-diazepan-2-one?
4-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-propan-2-yl-1,4-diazepan-2-one has a molecular weight of 388.47 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-propan-2-yl-1,4-diazepan-2-one is sourced from PubChem (CID 45161438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).