6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one

C25H28N4O5 — CID 45160143

IUPAC6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
SMILESCOc1cccc(CN2CC(OCc3c(C)noc3C)CN(C(=O)c3ccccn3)CC2=O)c1
InChIInChI=1S/C25H28N4O5/c1-17-22(18(2)34-27-17)16-33-21-13-28(12-19-7-6-8-20(11-19)32-3)24(30)15-29(14-21)25(31)23-9-4-5-10-26-23/h4-11,21H,12-16H2,1-3H3
InChIKeyJOLCTSYTORTTOW-UHFFFAOYSA-N
MW464.52 g/mol
LogP2.77
Rot. Bonds7

About 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one

6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one (PubChem CID 45160143) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
PubChem CID45160143
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
SMILESCOc1cccc(CN2CC(OCc3c(C)noc3C)CN(C(=O)c3ccccn3)CC2=O)c1
InChIInChI=1S/C25H28N4O5/c1-17-22(18(2)34-27-17)16-33-21-13-28(12-19-7-6-8-20(11-19)32-3)24(30)15-29(14-21)25(31)23-9-4-5-10-26-23/h4-11,21H,12-16H2,1-3H3
InChIKeyJOLCTSYTORTTOW-UHFFFAOYSA-N
XLogP2.77
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(6R)-4-benzoyl-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26133601
6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(2-methyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
CID 45161601
6-[(3-methoxyphenyl)methoxy]-4-(5-methyl-1H-pyrazole-3-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45160464
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
CID 26230512
(6S)-4-(1,3-benzodioxole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 26222081
(6R)-4-(1-benzofuran-2-carbonyl)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26133576
6-[(3-methoxyphenyl)methoxy]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45163221
6-[(3-methoxyphenyl)methoxy]-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45161942
(6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26224255
(6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-phenylsulfanylacetyl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 26146741
4-(2-cyclopentylacetyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45161660
6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 45159823

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one (CID 45160143) is 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one is COc1cccc(CN2CC(OCc3c(C)noc3C)CN(C(=O)c3ccccn3)CC2=O)c1.
What is the InChIKey of 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one?
The InChIKey is JOLCTSYTORTTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-17-22(18(2)34-27-17)16-33-21-13-28(12-19-7-6-8-20(11-19)32-3)24(30)15-29(14-21)25(31)23-9-4-5-10-26-23/h4-11,21H,12-16H2,1-3H3.
What are the key properties of 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one?
6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one has a molecular weight of 464.52 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45160143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).