4-[(5-ethyl-2-oxoazepan-1-yl)methyl]-2-fluorobenzoic acid

C16H20FNO3 — CID 106698866

IUPAC4-[(5-ethyl-2-oxoazepan-1-yl)methyl]-2-fluorobenzoic acid
SMILESCCC1CCC(=O)N(Cc2ccc(C(=O)O)c(F)c2)CC1
InChIInChI=1S/C16H20FNO3/c1-2-11-4-6-15(19)18(8-7-11)10-12-3-5-13(16(20)21)14(17)9-12/h3,5,9,11H,2,4,6-8,10H2,1H3,(H,20,21)
InChIKeyCGSZAUOBOLZJAX-UHFFFAOYSA-N
MW293.34 g/mol
LogP3.06
Rot. Bonds4

About 4-[(5-ethyl-2-oxoazepan-1-yl)methyl]-2-fluorobenzoic acid

4-[(5-ethyl-2-oxoazepan-1-yl)methyl]-2-fluorobenzoic acid (PubChem CID 106698866) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is 4-[(5-ethyl-2-oxoazepan-1-yl)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(5-ethyl-2-oxoazepan-1-yl)methyl]-2-fluorobenzoic acid
PubChem CID106698866
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name4-[(5-ethyl-2-oxoazepan-1-yl)methyl]-2-fluorobenzoic acid
SMILESCCC1CCC(=O)N(Cc2ccc(C(=O)O)c(F)c2)CC1
InChIInChI=1S/C16H20FNO3/c1-2-11-4-6-15(19)18(8-7-11)10-12-3-5-13(16(20)21)14(17)9-12/h3,5,9,11H,2,4,6-8,10H2,1H3,(H,20,21)
InChIKeyCGSZAUOBOLZJAX-UHFFFAOYSA-N
XLogP3.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid
CID 106698788
1-[(3-amino-4-bromophenyl)methyl]-5-ethylazepan-2-one
CID 115557375
2-fluoro-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoic acid
CID 106698907
methyl 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoate
CID 106698789
methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate
CID 106698768
4-[(4-ethylcyclohexyl)amino]-2-fluorobenzoic acid
CID 113319767
4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 106699160
1-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-ylazepan-2-one
CID 126467604
2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid
CID 106699434
2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 106699274
4-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzoic acid
CID 106698938
1-[(3-chloro-4-fluorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid
CID 103038424

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethyl-2-oxoazepan-1-yl)methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(5-ethyl-2-oxoazepan-1-yl)methyl]-2-fluorobenzoic acid (CID 106698866) is 4-[(5-ethyl-2-oxoazepan-1-yl)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(5-ethyl-2-oxoazepan-1-yl)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(5-ethyl-2-oxoazepan-1-yl)methyl]-2-fluorobenzoic acid is CCC1CCC(=O)N(Cc2ccc(C(=O)O)c(F)c2)CC1.
What is the InChIKey of 4-[(5-ethyl-2-oxoazepan-1-yl)methyl]-2-fluorobenzoic acid?
The InChIKey is CGSZAUOBOLZJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-2-11-4-6-15(19)18(8-7-11)10-12-3-5-13(16(20)21)14(17)9-12/h3,5,9,11H,2,4,6-8,10H2,1H3,(H,20,21).
What are the key properties of 4-[(5-ethyl-2-oxoazepan-1-yl)methyl]-2-fluorobenzoic acid?
4-[(5-ethyl-2-oxoazepan-1-yl)methyl]-2-fluorobenzoic acid has a molecular weight of 293.34 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethyl-2-oxoazepan-1-yl)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106698866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).