3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid

C20H21FN2O3 — CID 122028616

IUPAC3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCN(C(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C20H21FN2O3/c21-18-7-2-5-16(13-18)19(24)23-9-3-8-22(10-11-23)14-15-4-1-6-17(12-15)20(25)26/h1-2,4-7,12-13H,3,8-11,14H2,(H,25,26)
InChIKeyCTCDBCZWVLJTLX-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.87
Rot. Bonds4

About 3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid

3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid (PubChem CID 122028616) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is 3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
PubChem CID122028616
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCN(C(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C20H21FN2O3/c21-18-7-2-5-16(13-18)19(24)23-9-3-8-22(10-11-23)14-15-4-1-6-17(12-15)20(25)26/h1-2,4-7,12-13H,3,8-11,14H2,(H,25,26)
InChIKeyCTCDBCZWVLJTLX-UHFFFAOYSA-N
XLogP2.87
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic 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

[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134045304
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 764804
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 19291224
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
(3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366487
[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid
CID 17366433
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile
CID 78860879
(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone
CID 23765712
(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 119838903
3-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]benzoic acid
CID 122028664
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 110798353

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid (CID 122028616) is 3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCCN(C(=O)c3cccc(F)c3)CC2)c1.
What is the InChIKey of 3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid?
The InChIKey is CTCDBCZWVLJTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c21-18-7-2-5-16(13-18)19(24)23-9-3-8-22(10-11-23)14-15-4-1-6-17(12-15)20(25)26/h1-2,4-7,12-13H,3,8-11,14H2,(H,25,26).
What are the key properties of 3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid?
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid has a molecular weight of 356.40 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122028616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).