2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid

C13H16ClN3O3 — CID 62823041

IUPAC2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)c2cc(Cl)ccn2)CC1
InChIInChI=1S/C13H16ClN3O3/c14-10-2-3-15-11(8-10)13(20)17-5-1-4-16(6-7-17)9-12(18)19/h2-3,8H,1,4-7,9H2,(H,18,19)
InChIKeyILFKHOQSWPHLSN-UHFFFAOYSA-N
MW297.74 g/mol
LogP0.97
Rot. Bonds3

About 2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62823041) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62823041
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)c2cc(Cl)ccn2)CC1
InChIInChI=1S/C13H16ClN3O3/c14-10-2-3-15-11(8-10)13(20)17-5-1-4-16(6-7-17)9-12(18)19/h2-3,8H,1,4-7,9H2,(H,18,19)
InChIKeyILFKHOQSWPHLSN-UHFFFAOYSA-N
XLogP0.97
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4-chloropyridine-2-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-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78858873
2-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]acetonitrile
CID 103714855
2-[4-(3,5-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823375
2-[4-(4-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823558
2-[4-(2-methylpyridine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 106752588
2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823379
(4-chloro-2-pyridinyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 55164875
(4-chloro-2-pyridinyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 43019993
2-[1-(4-chloropyridine-2-carbonyl)piperidin-4-yl]oxyacetic acid
CID 63870387
2-[4-(1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62823385
2-[1-(4-chloropyridine-2-carbonyl)azetidin-3-yl]acetic acid
CID 64603963
(3R)-1-(4-chloropyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 81118172

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid (CID 62823041) is 2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(C(=O)c2cc(Cl)ccn2)CC1.
What is the InChIKey of 2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is ILFKHOQSWPHLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c14-10-2-3-15-11(8-10)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-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 297.74 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62823041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).