2-[4-(6-bromopyridine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid

C13H16BrN3O3 — CID 66462658

IUPAC2-[4-(6-bromopyridine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)c2ccc(Br)nc2)CC1
InChIInChI=1S/C13H16BrN3O3/c14-11-3-2-10(8-15-11)13(20)17-5-1-4-16(6-7-17)9-12(18)19/h2-3,8H,1,4-7,9H2,(H,18,19)
InChIKeyCKHFUNYBQXDXSE-UHFFFAOYSA-N
MW342.19 g/mol
LogP1.08
Rot. Bonds3

About 2-[4-(6-bromopyridine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(6-bromopyridine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 66462658) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-[4-(6-bromopyridine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(6-bromopyridine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID66462658
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name2-[4-(6-bromopyridine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)c2ccc(Br)nc2)CC1
InChIInChI=1S/C13H16BrN3O3/c14-11-3-2-10(8-15-11)13(20)17-5-1-4-16(6-7-17)9-12(18)19/h2-3,8H,1,4-7,9H2,(H,18,19)
InChIKeyCKHFUNYBQXDXSE-UHFFFAOYSA-N
XLogP1.08
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[4-(6-bromopyridine-3-carbonyl)-1,4-diazepan-1-yl]acetic 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-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800
2-[4-(4-bromobenzoyl)piperazin-1-yl]acetic acid
CID 43521570
2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824100
2-[4-(2-methylpyridine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 106752588
2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823914
2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823379
(6-bromo-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 58073332
(6-bromo-3-pyridinyl)-(4-phenylpiperazin-1-yl)methanone
CID 66464052
2-[4-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 107674849
(6-methyl-3-pyridinyl)-(4-propyl-1,4-diazepan-1-yl)methanone
CID 56822431
6-bromopyridine-3-carboxylic acid;(6-bromo-3-pyridinyl)-morpholin-4-ylmethanone
CID 160724807
2-[4-(3,5-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823375

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-bromopyridine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(6-bromopyridine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid (CID 66462658) is 2-[4-(6-bromopyridine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(6-bromopyridine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(6-bromopyridine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(C(=O)c2ccc(Br)nc2)CC1.
What is the InChIKey of 2-[4-(6-bromopyridine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is CKHFUNYBQXDXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c14-11-3-2-10(8-15-11)13(20)17-5-1-4-16(6-7-17)9-12(18)19/h2-3,8H,1,4-7,9H2,(H,18,19).
What are the key properties of 2-[4-(6-bromopyridine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(6-bromopyridine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 342.19 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-bromopyridine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 66462658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).