2-[[1-(5-bromo-3-pyridinyl)azepane-4-carbonyl]amino]propanoic acid

C15H20BrN3O3 — CID 143008622

IUPAC2-[[1-(5-bromo-3-pyridinyl)azepane-4-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)C1CCCN(c2cncc(Br)c2)CC1)C(=O)O
InChIInChI=1S/C15H20BrN3O3/c1-10(15(21)22)18-14(20)11-3-2-5-19(6-4-11)13-7-12(16)8-17-9-13/h7-11H,2-6H2,1H3,(H,18,20)(H,21,22)
InChIKeyFNMKYHDBUUZTPC-UHFFFAOYSA-N
MW370.25 g/mol
LogP2.04
Rot. Bonds4

About 2-[[1-(5-bromo-3-pyridinyl)azepane-4-carbonyl]amino]propanoic acid

2-[[1-(5-bromo-3-pyridinyl)azepane-4-carbonyl]amino]propanoic acid (PubChem CID 143008622) has the molecular formula C15H20BrN3O3 and a molecular weight of 370.25 g/mol. Its IUPAC name is 2-[[1-(5-bromo-3-pyridinyl)azepane-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[1-(5-bromo-3-pyridinyl)azepane-4-carbonyl]amino]propanoic acid
PubChem CID143008622
Molecular FormulaC15H20BrN3O3
Molecular Weight370.25 g/mol
Exact Mass369.07
IUPAC Name2-[[1-(5-bromo-3-pyridinyl)azepane-4-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)C1CCCN(c2cncc(Br)c2)CC1)C(=O)O
InChIInChI=1S/C15H20BrN3O3/c1-10(15(21)22)18-14(20)11-3-2-5-19(6-4-11)13-7-12(16)8-17-9-13/h7-11H,2-6H2,1H3,(H,18,20)(H,21,22)
InChIKeyFNMKYHDBUUZTPC-UHFFFAOYSA-N
XLogP2.04
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[1-(5-bromo-3-pyridinyl)azepane-4-carbonyl]amino]propanoic 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

1-[1-(5-bromo-3-pyridinyl)piperidin-4-yl]ethanol
CID 71871118
[1-(5-bromo-3-pyridinyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 75374152
2-[4-(5-bromo-3-pyridinyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 129075200
1-(5-bromo-3-pyridinyl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 133318639
1-(5-bromo-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 133341587
1-[2-(azepan-1-yl)pyrimidin-5-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 53146285
1-(5-bromo-3-pyridinyl)piperidin-4-amine
CID 70343493
(2R)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid
CID 28979301
(2S)-2-[[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 119237802
ethyl N-[(3R)-1-(5-bromo-3-pyridinyl)piperidin-3-yl]carbamate
CID 97029184
N-[1-(dimethylamino)-1-oxopropan-2-yl]-1-pyridin-4-ylpiperidine-4-carboxamide
CID 174493993
2-[2-(cyclopentanecarbonylamino)propanoylamino]propanoic acid
CID 119225683

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-bromo-3-pyridinyl)azepane-4-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[1-(5-bromo-3-pyridinyl)azepane-4-carbonyl]amino]propanoic acid (CID 143008622) is 2-[[1-(5-bromo-3-pyridinyl)azepane-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[1-(5-bromo-3-pyridinyl)azepane-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[1-(5-bromo-3-pyridinyl)azepane-4-carbonyl]amino]propanoic acid is CC(NC(=O)C1CCCN(c2cncc(Br)c2)CC1)C(=O)O.
What is the InChIKey of 2-[[1-(5-bromo-3-pyridinyl)azepane-4-carbonyl]amino]propanoic acid?
The InChIKey is FNMKYHDBUUZTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O3/c1-10(15(21)22)18-14(20)11-3-2-5-19(6-4-11)13-7-12(16)8-17-9-13/h7-11H,2-6H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-[[1-(5-bromo-3-pyridinyl)azepane-4-carbonyl]amino]propanoic acid?
2-[[1-(5-bromo-3-pyridinyl)azepane-4-carbonyl]amino]propanoic acid has a molecular weight of 370.25 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-bromo-3-pyridinyl)azepane-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 143008622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).