methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate

C15H21FN2O2 — CID 106699045

IUPACmethyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCN(C)CC2)cc1F
InChIInChI=1S/C15H21FN2O2/c1-17-6-3-7-18(9-8-17)11-12-4-5-13(14(16)10-12)15(19)20-2/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyACURUGLLNTYHMD-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.75
Rot. Bonds3

About methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate

methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate (PubChem CID 106699045) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
PubChem CID106699045
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Namemethyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCN(C)CC2)cc1F
InChIInChI=1S/C15H21FN2O2/c1-17-6-3-7-18(9-8-17)11-12-4-5-13(14(16)10-12)15(19)20-2/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyACURUGLLNTYHMD-UHFFFAOYSA-N
XLogP1.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate 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

methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate
CID 103749166
2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid
CID 114012213
methyl 2-fluoro-4-[(3-methoxypiperidin-1-yl)methyl]benzoate
CID 103749371
methyl 4-[(4-ethoxypiperidin-1-yl)methyl]-2-fluorobenzoate
CID 103749261
methyl 2-fluoro-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoate
CID 103749428
methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
CID 86300470
2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]aniline
CID 63188505
methyl 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoate
CID 106698789
methyl 4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
CID 86300760
methyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate
CID 106698803
methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate
CID 106698768
methyl 4-[(3-carbamoylpyrrolidin-1-yl)methyl]-2-fluorobenzoate
CID 103749383

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate (CID 106699045) is methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate is COC(=O)c1ccc(CN2CCCN(C)CC2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate?
The InChIKey is ACURUGLLNTYHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-17-6-3-7-18(9-8-17)11-12-4-5-13(14(16)10-12)15(19)20-2/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate?
methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate has a molecular weight of 280.34 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate is sourced from PubChem (CID 106699045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).