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

C23H27FN2O4 — CID 7727386

IUPAC[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
SMILESCc1cc(C(=O)COC(=O)CN2CCCCCC2=O)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C23H27FN2O4/c1-16-12-20(17(2)26(16)13-18-7-9-19(24)10-8-18)21(27)15-30-23(29)14-25-11-5-3-4-6-22(25)28/h7-10,12H,3-6,11,13-15H2,1-2H3
InChIKeyULGVTLMMOFRTED-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.42
Rot. Bonds7

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

[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate (PubChem CID 7727386) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate.

Molecular Properties

Compound Name[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
PubChem CID7727386
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
SMILESCc1cc(C(=O)COC(=O)CN2CCCCCC2=O)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C23H27FN2O4/c1-16-12-20(17(2)26(16)13-18-7-9-19(24)10-8-18)21(27)15-30-23(29)14-25-11-5-3-4-6-22(25)28/h7-10,12H,3-6,11,13-15H2,1-2H3
InChIKeyULGVTLMMOFRTED-UHFFFAOYSA-N
XLogP3.42
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 46792229
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7602254
[2-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727203
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7767703
[2-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 29434788
1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]azepan-2-one
CID 62023902
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227656
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 7783681
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8785975
1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 5311555
2-bromo-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 122521315
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 22831131

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
The IUPAC name of [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate (CID 7727386) is [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate.
What is the SMILES notation for [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
The canonical SMILES for [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate is Cc1cc(C(=O)COC(=O)CN2CCCCCC2=O)c(C)n1Cc1ccc(F)cc1.
What is the InChIKey of [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
The InChIKey is ULGVTLMMOFRTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-16-12-20(17(2)26(16)13-18-7-9-19(24)10-8-18)21(27)15-30-23(29)14-25-11-5-3-4-6-22(25)28/h7-10,12H,3-6,11,13-15H2,1-2H3.
What are the key properties of [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate has a molecular weight of 414.48 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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-(2-oxoazepan-1-yl)acetate is sourced from PubChem (CID 7727386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).