2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid

C14H17FN2O3 — CID 106699434

IUPAC2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid
SMILESCN1CCCN(Cc2ccc(C(=O)O)c(F)c2)CC1=O
InChIInChI=1S/C14H17FN2O3/c1-16-5-2-6-17(9-13(16)18)8-10-3-4-11(14(19)20)12(15)7-10/h3-4,7H,2,5-6,8-9H2,1H3,(H,19,20)
InChIKeyYFBOIANRNJNZRN-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.19
Rot. Bonds3

About 2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid

2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid (PubChem CID 106699434) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid
PubChem CID106699434
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid
SMILESCN1CCCN(Cc2ccc(C(=O)O)c(F)c2)CC1=O
InChIInChI=1S/C14H17FN2O3/c1-16-5-2-6-17(9-13(16)18)8-10-3-4-11(14(19)20)12(15)7-10/h3-4,7H,2,5-6,8-9H2,1H3,(H,19,20)
InChIKeyYFBOIANRNJNZRN-UHFFFAOYSA-N
XLogP1.19
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoic acid
CID 106698907
2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 107879415
2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889140
4-[2-(2,5-difluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one
CID 102889579
2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid
CID 106698788
2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid
CID 114012213
1-methyl-4-(pyridin-4-ylmethyl)-1,4-diazepan-2-one
CID 117005343
4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 102848202
methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
CID 106699045
3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
CID 64693242
2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid
CID 106699430
2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 106699274

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid (CID 106699434) is 2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid is CN1CCCN(Cc2ccc(C(=O)O)c(F)c2)CC1=O.
What is the InChIKey of 2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid?
The InChIKey is YFBOIANRNJNZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-16-5-2-6-17(9-13(16)18)8-10-3-4-11(14(19)20)12(15)7-10/h3-4,7H,2,5-6,8-9H2,1H3,(H,19,20).
What are the key properties of 2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid?
2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid has a molecular weight of 280.30 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid is sourced from PubChem (CID 106699434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).