3-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-1-[(3S)-3-phenylpentanoyl]azepane-2,6-dione

C25H27ClFNO4 — CID 58339316

IUPAC3-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-1-[(3S)-3-phenylpentanoyl]azepane-2,6-dione
SMILESCCC(CC(=O)N1CC(=O)CCC(F)(Cc2cc(Cl)ccc2OC)C1=O)c1ccccc1
InChIInChI=1S/C25H27ClFNO4/c1-3-17(18-7-5-4-6-8-18)14-23(30)28-16-21(29)11-12-25(27,24(28)31)15-19-13-20(26)9-10-22(19)32-2/h4-10,13,17H,3,11-12,14-16H2,1-2H3
InChIKeyOLTXVHHZTSBBMF-UHFFFAOYSA-N
MW459.95 g/mol
LogP4.90
Rot. Bonds7

About 3-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-1-[(3S)-3-phenylpentanoyl]azepane-2,6-dione

3-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-1-[(3S)-3-phenylpentanoyl]azepane-2,6-dione (PubChem CID 58339316) has the molecular formula C25H27ClFNO4 and a molecular weight of 459.95 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-1-[(3S)-3-phenylpentanoyl]azepane-2,6-dione.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-1-[(3S)-3-phenylpentanoyl]azepane-2,6-dione
PubChem CID58339316
Molecular FormulaC25H27ClFNO4
Molecular Weight459.95 g/mol
Exact Mass459.16
IUPAC Name3-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-1-[(3S)-3-phenylpentanoyl]azepane-2,6-dione
SMILESCCC(CC(=O)N1CC(=O)CCC(F)(Cc2cc(Cl)ccc2OC)C1=O)c1ccccc1
InChIInChI=1S/C25H27ClFNO4/c1-3-17(18-7-5-4-6-8-18)14-23(30)28-16-21(29)11-12-25(27,24(28)31)15-19-13-20(26)9-10-22(19)32-2/h4-10,13,17H,3,11-12,14-16H2,1-2H3
InChIKeyOLTXVHHZTSBBMF-UHFFFAOYSA-N
XLogP4.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.95
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-1-[(3S)-3-phenylpentanoyl]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
3-[(5-chloro-2-methoxyphenyl)methyl]-1-[3-(3-oxo-1,2-oxazol-5-yl)pentanoyl]azepane-2,6-dione
CID 58339191
3-[(3S)-1-[(6E)-3-[(5-chloro-2-methoxyphenyl)methyl]-2-oxo-6-propoxyiminoazepan-1-yl]-1-oxopentan-3-yl]benzoic acid
CID 172944086
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
(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-methyl-4-oxo-N-phenylbutanamide
CID 58339407
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
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
(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-ethyl-4-oxo-N-pyridin-3-ylbutanamide
CID 58339311
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
3-[(5-chloro-2-methoxyphenyl)methyl]-1-[2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetyl]azepane-2,6-dione
CID 58339215
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

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-1-[(3S)-3-phenylpentanoyl]azepane-2,6-dione?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-1-[(3S)-3-phenylpentanoyl]azepane-2,6-dione (CID 58339316) is 3-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-1-[(3S)-3-phenylpentanoyl]azepane-2,6-dione.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-1-[(3S)-3-phenylpentanoyl]azepane-2,6-dione?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-1-[(3S)-3-phenylpentanoyl]azepane-2,6-dione is CCC(CC(=O)N1CC(=O)CCC(F)(Cc2cc(Cl)ccc2OC)C1=O)c1ccccc1.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-1-[(3S)-3-phenylpentanoyl]azepane-2,6-dione?
The InChIKey is OLTXVHHZTSBBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFNO4/c1-3-17(18-7-5-4-6-8-18)14-23(30)28-16-21(29)11-12-25(27,24(28)31)15-19-13-20(26)9-10-22(19)32-2/h4-10,13,17H,3,11-12,14-16H2,1-2H3.
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-1-[(3S)-3-phenylpentanoyl]azepane-2,6-dione?
3-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-1-[(3S)-3-phenylpentanoyl]azepane-2,6-dione has a molecular weight of 459.95 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyphenyl)methyl]-3-fluoro-1-[(3S)-3-phenylpentanoyl]azepane-2,6-dione is sourced from PubChem (CID 58339316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).