5-acetyl-2-[(4-fluorophenyl)methyl]-3-oxo-2,5-diazabicyclo[4.1.0]heptane-7-carboxylic acid

C15H15FN2O4 — CID 68837417

IUPAC5-acetyl-2-[(4-fluorophenyl)methyl]-3-oxo-2,5-diazabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESCC(=O)N1CC(=O)N(Cc2ccc(F)cc2)C2C(C(=O)O)C21
InChIInChI=1S/C15H15FN2O4/c1-8(19)17-7-11(20)18(14-12(13(14)17)15(21)22)6-9-2-4-10(16)5-3-9/h2-5,12-14H,6-7H2,1H3,(H,21,22)
InChIKeyCDGZIQDUFNJSOS-UHFFFAOYSA-N
MW306.29 g/mol
LogP0.47
Rot. Bonds3

About 5-acetyl-2-[(4-fluorophenyl)methyl]-3-oxo-2,5-diazabicyclo[4.1.0]heptane-7-carboxylic acid

5-acetyl-2-[(4-fluorophenyl)methyl]-3-oxo-2,5-diazabicyclo[4.1.0]heptane-7-carboxylic acid (PubChem CID 68837417) has the molecular formula C15H15FN2O4 and a molecular weight of 306.29 g/mol. Its IUPAC name is 5-acetyl-2-[(4-fluorophenyl)methyl]-3-oxo-2,5-diazabicyclo[4.1.0]heptane-7-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-[(4-fluorophenyl)methyl]-3-oxo-2,5-diazabicyclo[4.1.0]heptane-7-carboxylic acid
PubChem CID68837417
Molecular FormulaC15H15FN2O4
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name5-acetyl-2-[(4-fluorophenyl)methyl]-3-oxo-2,5-diazabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESCC(=O)N1CC(=O)N(Cc2ccc(F)cc2)C2C(C(=O)O)C21
InChIInChI=1S/C15H15FN2O4/c1-8(19)17-7-11(20)18(14-12(13(14)17)15(21)22)6-9-2-4-10(16)5-3-9/h2-5,12-14H,6-7H2,1H3,(H,21,22)
InChIKeyCDGZIQDUFNJSOS-UHFFFAOYSA-N
XLogP0.47
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-acetyl-2-[(4-fluorophenyl)methyl]-3-oxo-2,5-diazabicyclo[4.1.0]heptane-7-carboxylic acid with MolForge

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Related Compounds

N-ethylethanamine;(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 3042469
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CID 68896399
1-[(2S)-4-[(4-fluorophenyl)methyl]-2-(methoxymethyl)piperazin-1-yl]ethanone
CID 141137845
3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidin-4-yl]propanoic acid
CID 115060258
1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4641825
(3R)-1-benzoyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95552088
3-[(4-fluorophenyl)methyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxylic acid
CID 82225317
1-[(2S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;4-methylbenzene-1,3-diol
CID 143091484
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 17379047
(1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98211115
3-[(4-fluorophenyl)methyl]-3-azatetracyclo[4.3.1.02,5.07,9]decan-4-one
CID 58000251
(6Z)-1-benzyl-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one
CID 24868146

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[(4-fluorophenyl)methyl]-3-oxo-2,5-diazabicyclo[4.1.0]heptane-7-carboxylic acid?
The IUPAC name of 5-acetyl-2-[(4-fluorophenyl)methyl]-3-oxo-2,5-diazabicyclo[4.1.0]heptane-7-carboxylic acid (CID 68837417) is 5-acetyl-2-[(4-fluorophenyl)methyl]-3-oxo-2,5-diazabicyclo[4.1.0]heptane-7-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-[(4-fluorophenyl)methyl]-3-oxo-2,5-diazabicyclo[4.1.0]heptane-7-carboxylic acid?
The canonical SMILES for 5-acetyl-2-[(4-fluorophenyl)methyl]-3-oxo-2,5-diazabicyclo[4.1.0]heptane-7-carboxylic acid is CC(=O)N1CC(=O)N(Cc2ccc(F)cc2)C2C(C(=O)O)C21.
What is the InChIKey of 5-acetyl-2-[(4-fluorophenyl)methyl]-3-oxo-2,5-diazabicyclo[4.1.0]heptane-7-carboxylic acid?
The InChIKey is CDGZIQDUFNJSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O4/c1-8(19)17-7-11(20)18(14-12(13(14)17)15(21)22)6-9-2-4-10(16)5-3-9/h2-5,12-14H,6-7H2,1H3,(H,21,22).
What are the key properties of 5-acetyl-2-[(4-fluorophenyl)methyl]-3-oxo-2,5-diazabicyclo[4.1.0]heptane-7-carboxylic acid?
5-acetyl-2-[(4-fluorophenyl)methyl]-3-oxo-2,5-diazabicyclo[4.1.0]heptane-7-carboxylic acid has a molecular weight of 306.29 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[(4-fluorophenyl)methyl]-3-oxo-2,5-diazabicyclo[4.1.0]heptane-7-carboxylic acid is sourced from PubChem (CID 68837417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).