4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid

C13H15FN2O3 — CID 67493364

IUPAC4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H15FN2O3/c14-11-4-2-10(3-5-11)12(17)15-6-1-7-16(9-8-15)13(18)19/h2-5H,1,6-9H2,(H,18,19)
InChIKeyMODBLCBTPUBNMG-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.65
Rot. Bonds1

About 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid

4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid (PubChem CID 67493364) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
PubChem CID67493364
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H15FN2O3/c14-11-4-2-10(3-5-11)12(17)15-6-1-7-16(9-8-15)13(18)19/h2-5H,1,6-9H2,(H,18,19)
InChIKeyMODBLCBTPUBNMG-UHFFFAOYSA-N
XLogP1.65
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid 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

2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543635
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
(4-fluorophenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808133
(4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808135
4-(4-fluorobenzoyl)piperazine-1-carbaldehyde
CID 2876745
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379
(2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119282099
3-[[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]amino]propanoic acid
CID 122017797
2-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 113083235
(4-fluorophenyl)-(1,4-oxazepan-4-yl)methanone
CID 62060048
(2S)-2-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetamide
CID 30807703

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid (CID 67493364) is 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid is O=C(O)N1CCCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid?
The InChIKey is MODBLCBTPUBNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c14-11-4-2-10(3-5-11)12(17)15-6-1-7-16(9-8-15)13(18)19/h2-5H,1,6-9H2,(H,18,19).
What are the key properties of 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid?
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid has a molecular weight of 266.27 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 67493364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).