2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]acetamide

C21H21ClN4O3 — CID 51115811

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]acetamide
SMILESCc1nccn1-c1cc(CNC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)ccn1
InChIInChI=1S/C21H21ClN4O3/c1-14-23-5-6-26(14)19-11-15(3-4-24-19)13-25-20(27)12-16-9-17(22)21-18(10-16)28-7-2-8-29-21/h3-6,9-11H,2,7-8,12-13H2,1H3,(H,25,27)
InChIKeyVLYWSUICRQJPGI-UHFFFAOYSA-N
MW412.88 g/mol
LogP3.25
Rot. Bonds5

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]acetamide

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]acetamide (PubChem CID 51115811) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]acetamide
PubChem CID51115811
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]acetamide
SMILESCc1nccn1-c1cc(CNC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)ccn1
InChIInChI=1S/C21H21ClN4O3/c1-14-23-5-6-26(14)19-11-15(3-4-24-19)13-25-20(27)12-16-9-17(22)21-18(10-16)28-7-2-8-29-21/h3-6,9-11H,2,7-8,12-13H2,1H3,(H,25,27)
InChIKeyVLYWSUICRQJPGI-UHFFFAOYSA-N
XLogP3.25
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]acetamide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]acetamide (CID 51115811) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]acetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]acetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]acetamide is Cc1nccn1-c1cc(CNC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)ccn1.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]acetamide?
The InChIKey is VLYWSUICRQJPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-14-23-5-6-26(14)19-11-15(3-4-24-19)13-25-20(27)12-16-9-17(22)21-18(10-16)28-7-2-8-29-21/h3-6,9-11H,2,7-8,12-13H2,1H3,(H,25,27).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]acetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]acetamide has a molecular weight of 412.88 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]acetamide is sourced from PubChem (CID 51115811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).