2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one

C25H29N3O6 — CID 46103450

IUPAC2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one
SMILESCOc1cccc(COc2coc(CN3CCCN(C(=O)c4c(C)noc4C)CC3)cc2=O)c1
InChIInChI=1S/C25H29N3O6/c1-17-24(18(2)34-26-17)25(30)28-9-5-8-27(10-11-28)14-21-13-22(29)23(16-32-21)33-15-19-6-4-7-20(12-19)31-3/h4,6-7,12-13,16H,5,8-11,14-15H2,1-3H3
InChIKeyUHFDVXXIOWLOAX-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.18
Rot. Bonds7

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

2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one (PubChem CID 46103450) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is 2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one
PubChem CID46103450
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one
SMILESCOc1cccc(COc2coc(CN3CCCN(C(=O)c4c(C)noc4C)CC3)cc2=O)c1
InChIInChI=1S/C25H29N3O6/c1-17-24(18(2)34-26-17)25(30)28-9-5-8-27(10-11-28)14-21-13-22(29)23(16-32-21)33-15-19-6-4-7-20(12-19)31-3/h4,6-7,12-13,16H,5,8-11,14-15H2,1-3H3
InChIKeyUHFDVXXIOWLOAX-UHFFFAOYSA-N
XLogP3.18
TPSA98.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one
CID 46083926
4-[4-[[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile
CID 46103448
2-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one
CID 46103447
ethyl 4-[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate
CID 42227317
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]methyl]pyran-4-one
CID 46083949
4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279046
2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one
CID 46103532
[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134001201
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]pyran-4-one
CID 75159586
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 91905862
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31729088

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one?
The IUPAC name of 2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one (CID 46103450) is 2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one is COc1cccc(COc2coc(CN3CCCN(C(=O)c4c(C)noc4C)CC3)cc2=O)c1.
What is the InChIKey of 2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one?
The InChIKey is UHFDVXXIOWLOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-17-24(18(2)34-26-17)25(30)28-9-5-8-27(10-11-28)14-21-13-22(29)23(16-32-21)33-15-19-6-4-7-20(12-19)31-3/h4,6-7,12-13,16H,5,8-11,14-15H2,1-3H3.
What are the key properties of 2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one?
2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one has a molecular weight of 467.52 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one is sourced from PubChem (CID 46103450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).