3-[(5-chloro-2-methoxyphenyl)methyl]-1-[3-(3-oxo-1,2-oxazol-5-yl)pentanoyl]azepane-2,6-dione

C22H25ClN2O6 — CID 58339191

IUPAC3-[(5-chloro-2-methoxyphenyl)methyl]-1-[3-(3-oxo-1,2-oxazol-5-yl)pentanoyl]azepane-2,6-dione
SMILESCCC(CC(=O)N1CC(=O)CCC(Cc2cc(Cl)ccc2OC)C1=O)c1cc(=O)[nH]o1
InChIInChI=1S/C22H25ClN2O6/c1-3-13(19-11-20(27)24-31-19)10-21(28)25-12-17(26)6-4-14(22(25)29)8-15-9-16(23)5-7-18(15)30-2/h5,7,9,11,13-14H,3-4,6,8,10,12H2,1-2H3,(H,24,27)
InChIKeyWYAXWKAIBBNSNW-UHFFFAOYSA-N
MW448.90 g/mol
LogP3.09
Rot. Bonds7

About 3-[(5-chloro-2-methoxyphenyl)methyl]-1-[3-(3-oxo-1,2-oxazol-5-yl)pentanoyl]azepane-2,6-dione

3-[(5-chloro-2-methoxyphenyl)methyl]-1-[3-(3-oxo-1,2-oxazol-5-yl)pentanoyl]azepane-2,6-dione (PubChem CID 58339191) has the molecular formula C22H25ClN2O6 and a molecular weight of 448.90 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)methyl]-1-[3-(3-oxo-1,2-oxazol-5-yl)pentanoyl]azepane-2,6-dione.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)methyl]-1-[3-(3-oxo-1,2-oxazol-5-yl)pentanoyl]azepane-2,6-dione
PubChem CID58339191
Molecular FormulaC22H25ClN2O6
Molecular Weight448.90 g/mol
Exact Mass448.14
IUPAC Name3-[(5-chloro-2-methoxyphenyl)methyl]-1-[3-(3-oxo-1,2-oxazol-5-yl)pentanoyl]azepane-2,6-dione
SMILESCCC(CC(=O)N1CC(=O)CCC(Cc2cc(Cl)ccc2OC)C1=O)c1cc(=O)[nH]o1
InChIInChI=1S/C22H25ClN2O6/c1-3-13(19-11-20(27)24-31-19)10-21(28)25-12-17(26)6-4-14(22(25)29)8-15-9-16(23)5-7-18(15)30-2/h5,7,9,11,13-14H,3-4,6,8,10,12H2,1-2H3,(H,24,27)
InChIKeyWYAXWKAIBBNSNW-UHFFFAOYSA-N
XLogP3.09
TPSA109.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(5-chloro-2-methoxyphenyl)methyl]-1-[3-(3-oxo-1,2-oxazol-5-yl)pentanoyl]azepane-2,6-dione with MolForge

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Related Compounds

5-[1-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-1-oxopentan-3-yl]pyridine-3-carboxylic acid
CID 58339162
4-[[(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxobutanoyl]amino]-1H-pyrrole-2-carboxylic acid
CID 58339382
(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxo-N-pyridin-3-ylbutanamide
CID 58339311
(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-methyl-4-oxo-N-phenylbutanamide
CID 58339407
3-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-2-oxo-6-propoxyiminoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid
CID 172944086
3-[(5-chloro-2-methoxyphenyl)methyl]-1-[2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetyl]azepane-2,6-dione
CID 58339215
4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(3-fluorophenoxy)imino-2-oxoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid
CID 172988683
4-[(3S)-1-[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]-2-fluorobenzoic acid
CID 58339391
2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepan-1-yl]-1-oxopentan-3-yl]benzoic acid
CID 58339170
3-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-1-[(3S)-3-phenylpentanoyl]azepane-2,6-dione
CID 58339316
2-amino-4-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-6-(dimethylhydrazinylidene)-2-oxoazepan-1-yl]-1-oxohexan-3-yl]benzoic acid
CID 172942224
2-amino-4-[(3S)-1-[6-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-7-oxo-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-1-oxopentan-3-yl]benzoic acid
CID 148982535

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methyl]-1-[3-(3-oxo-1,2-oxazol-5-yl)pentanoyl]azepane-2,6-dione?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methyl]-1-[3-(3-oxo-1,2-oxazol-5-yl)pentanoyl]azepane-2,6-dione (CID 58339191) is 3-[(5-chloro-2-methoxyphenyl)methyl]-1-[3-(3-oxo-1,2-oxazol-5-yl)pentanoyl]azepane-2,6-dione.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)methyl]-1-[3-(3-oxo-1,2-oxazol-5-yl)pentanoyl]azepane-2,6-dione?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)methyl]-1-[3-(3-oxo-1,2-oxazol-5-yl)pentanoyl]azepane-2,6-dione is CCC(CC(=O)N1CC(=O)CCC(Cc2cc(Cl)ccc2OC)C1=O)c1cc(=O)[nH]o1.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)methyl]-1-[3-(3-oxo-1,2-oxazol-5-yl)pentanoyl]azepane-2,6-dione?
The InChIKey is WYAXWKAIBBNSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O6/c1-3-13(19-11-20(27)24-31-19)10-21(28)25-12-17(26)6-4-14(22(25)29)8-15-9-16(23)5-7-18(15)30-2/h5,7,9,11,13-14H,3-4,6,8,10,12H2,1-2H3,(H,24,27).
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)methyl]-1-[3-(3-oxo-1,2-oxazol-5-yl)pentanoyl]azepane-2,6-dione?
3-[(5-chloro-2-methoxyphenyl)methyl]-1-[3-(3-oxo-1,2-oxazol-5-yl)pentanoyl]azepane-2,6-dione has a molecular weight of 448.90 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyphenyl)methyl]-1-[3-(3-oxo-1,2-oxazol-5-yl)pentanoyl]azepane-2,6-dione is sourced from PubChem (CID 58339191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).