2-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide

C21H23N3O4 — CID 109090787

IUPAC2-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1ccnc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H23N3O4/c25-20(23-16-5-6-18-19(14-16)28-12-11-27-18)15-7-8-22-17(13-15)21(26)24-9-3-1-2-4-10-24/h5-8,13-14H,1-4,9-12H2,(H,23,25)
InChIKeyVHUZTDWLDRHDHE-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.12
Rot. Bonds3

About 2-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide

2-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide (PubChem CID 109090787) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide
PubChem CID109090787
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name2-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1ccnc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H23N3O4/c25-20(23-16-5-6-18-19(14-16)28-12-11-27-18)15-7-8-22-17(13-15)21(26)24-9-3-1-2-4-10-24/h5-8,13-14H,1-4,9-12H2,(H,23,25)
InChIKeyVHUZTDWLDRHDHE-UHFFFAOYSA-N
XLogP3.12
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide 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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylpiperazine-1-carbonyl)pyridine-2-carboxamide
CID 109084254
N-(4-bromophenyl)-2-(piperidine-1-carbonyl)pyridine-4-carboxamide
CID 109081299
2-(azepane-1-carbonyl)-N-(4-chlorophenyl)pyridine-4-carboxamide
CID 109090752
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylpiperidine-1-carbonyl)pyridine-2-carboxamide
CID 109090343
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(4-methylphenyl)pyridine-2,4-dicarboxamide
CID 109091385
N-(3-acetylphenyl)-2-(azepane-1-carbonyl)pyridine-4-carboxamide
CID 109090775
2-(azepane-1-carbonyl)-N-(4-propan-2-ylphenyl)pyridine-4-carboxamide
CID 109090742
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide
CID 103751678
2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-4-carboxamide
CID 103751947
[2-(azepane-1-carbonyl)-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109080392
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methylphenyl)pyridine-2,4-dicarboxamide
CID 109091039
N-(3,5-dichlorophenyl)-2-(morpholine-4-carbonyl)pyridine-4-carboxamide
CID 109083095

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide?
The IUPAC name of 2-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide (CID 109090787) is 2-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide.
What is the SMILES notation for 2-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide?
The canonical SMILES for 2-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)c1ccnc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of 2-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide?
The InChIKey is VHUZTDWLDRHDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-20(23-16-5-6-18-19(14-16)28-12-11-27-18)15-7-8-22-17(13-15)21(26)24-9-3-1-2-4-10-24/h5-8,13-14H,1-4,9-12H2,(H,23,25).
What are the key properties of 2-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide?
2-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide is sourced from PubChem (CID 109090787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).