[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate

C25H23FN2O5 — CID 46792229

IUPAC[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCc1cc(C(=O)COC(=O)CN2C(=O)COc3ccccc32)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C25H23FN2O5/c1-16-11-20(17(2)27(16)12-18-7-9-19(26)10-8-18)22(29)14-33-25(31)13-28-21-5-3-4-6-23(21)32-15-24(28)30/h3-11H,12-15H2,1-2H3
InChIKeyGHWKJIBMLXELSC-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.44
Rot. Bonds7

About [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate

[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 46792229) has the molecular formula C25H23FN2O5 and a molecular weight of 450.47 g/mol. Its IUPAC name is [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Name[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID46792229
Molecular FormulaC25H23FN2O5
Molecular Weight450.47 g/mol
Exact Mass450.16
IUPAC Name[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCc1cc(C(=O)COC(=O)CN2C(=O)COc3ccccc32)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C25H23FN2O5/c1-16-11-20(17(2)27(16)12-18-7-9-19(26)10-8-18)22(29)14-33-25(31)13-28-21-5-3-4-6-23(21)32-15-24(28)30/h3-11H,12-15H2,1-2H3
InChIKeyGHWKJIBMLXELSC-UHFFFAOYSA-N
XLogP3.44
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate 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-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727386
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 27791419
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55321766
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7767703
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227656
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630650
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27705911
4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3952636
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 7833469
[2-(4-acetamidophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55321740
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8785975
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355281

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate (CID 46792229) is [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate is Cc1cc(C(=O)COC(=O)CN2C(=O)COc3ccccc32)c(C)n1Cc1ccc(F)cc1.
What is the InChIKey of [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is GHWKJIBMLXELSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O5/c1-16-11-20(17(2)27(16)12-18-7-9-19(26)10-8-18)22(29)14-33-25(31)13-28-21-5-3-4-6-23(21)32-15-24(28)30/h3-11H,12-15H2,1-2H3.
What are the key properties of [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 450.47 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 46792229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).