3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one

C27H28Cl2N4O4 — CID 171902545

IUPAC3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one
SMILESO=C1NC(c2ccc(N3CCCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc2)NO1
InChIInChI=1S/C27H28Cl2N4O4/c28-21-4-1-5-22(29)23(21)24-20(25(36-31-24)16-6-7-16)15-35-19-3-2-13-33(14-12-19)18-10-8-17(9-11-18)26-30-27(34)37-32-26/h1,4-5,8-11,16,19,26,32H,2-3,6-7,12-15H2,(H,30,34)
InChIKeyFLJZHWVBOSSLBA-UHFFFAOYSA-N
MW543.45 g/mol
LogP6.34
Rot. Bonds7

About 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one

3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one (PubChem CID 171902545) has the molecular formula C27H28Cl2N4O4 and a molecular weight of 543.45 g/mol. Its IUPAC name is 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one
PubChem CID171902545
Molecular FormulaC27H28Cl2N4O4
Molecular Weight543.45 g/mol
Exact Mass542.15
IUPAC Name3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one
SMILESO=C1NC(c2ccc(N3CCCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc2)NO1
InChIInChI=1S/C27H28Cl2N4O4/c28-21-4-1-5-22(29)23(21)24-20(25(36-31-24)16-6-7-16)15-35-19-3-2-13-33(14-12-19)18-10-8-17(9-11-18)26-30-27(34)37-32-26/h1,4-5,8-11,16,19,26,32H,2-3,6-7,12-15H2,(H,30,34)
InChIKeyFLJZHWVBOSSLBA-UHFFFAOYSA-N
XLogP6.34
TPSA88.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.45
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-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

3-[4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrrolidin-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one
CID 171902543
3-[4-[4-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one
CID 171902569
3-[2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazolidin-5-one
CID 171902534
3-[3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1H-1,2,4-triazol-5-yl]-1,2,4-oxadiazolidin-5-one
CID 171902570
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[1-(4-isocyanophenyl)piperidin-4-yl]oxymethyl]-1,2-oxazole
CID 171420462
3-[2-chloro-4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 164566733
3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-2H-1,2,4-oxadiazole-5-thione
CID 155223543
5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclooctan-1-ol
CID 138508088
4-[4-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]benzoic acid
CID 157417870
3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl-propylamino]phenyl]-1,2,4-oxadiazolidin-5-one
CID 155223656
6-[6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-1,2,4-triazinane-3,5-dione
CID 171902568
3-[3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2-oxazol-5-yl]-4H-1,2,4-oxadiazol-5-one
CID 164566815

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one (CID 171902545) is 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one is O=C1NC(c2ccc(N3CCCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc2)NO1.
What is the InChIKey of 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is FLJZHWVBOSSLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O4/c28-21-4-1-5-22(29)23(21)24-20(25(36-31-24)16-6-7-16)15-35-19-3-2-13-33(14-12-19)18-10-8-17(9-11-18)26-30-27(34)37-32-26/h1,4-5,8-11,16,19,26,32H,2-3,6-7,12-15H2,(H,30,34).
What are the key properties of 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one?
3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 543.45 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 171902545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).