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

C22H20ClN3O3 — CID 39028132

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]acetamide
SMILESCc1nccc(-c2cccc(NC(=O)Cc3cc(Cl)c4c(c3)OCCCO4)c2)n1
InChIInChI=1S/C22H20ClN3O3/c1-14-24-7-6-19(25-14)16-4-2-5-17(13-16)26-21(27)12-15-10-18(23)22-20(11-15)28-8-3-9-29-22/h2,4-7,10-11,13H,3,8-9,12H2,1H3,(H,26,27)
InChIKeyZQGXFZQMWALHGJ-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.45
Rot. Bonds4

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

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]acetamide (PubChem CID 39028132) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]acetamide
PubChem CID39028132
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]acetamide
SMILESCc1nccc(-c2cccc(NC(=O)Cc3cc(Cl)c4c(c3)OCCCO4)c2)n1
InChIInChI=1S/C22H20ClN3O3/c1-14-24-7-6-19(25-14)16-4-2-5-17(13-16)26-21(27)12-15-10-18(23)22-20(11-15)28-8-3-9-29-22/h2,4-7,10-11,13H,3,8-9,12H2,1H3,(H,26,27)
InChIKeyZQGXFZQMWALHGJ-UHFFFAOYSA-N
XLogP4.45
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]acetamide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]acetamide (CID 39028132) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]acetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]acetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]acetamide is Cc1nccc(-c2cccc(NC(=O)Cc3cc(Cl)c4c(c3)OCCCO4)c2)n1.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]acetamide?
The InChIKey is ZQGXFZQMWALHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-14-24-7-6-19(25-14)16-4-2-5-17(13-16)26-21(27)12-15-10-18(23)22-20(11-15)28-8-3-9-29-22/h2,4-7,10-11,13H,3,8-9,12H2,1H3,(H,26,27).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]acetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]acetamide has a molecular weight of 409.87 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-[3-(2-methylpyrimidin-4-yl)phenyl]acetamide is sourced from PubChem (CID 39028132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).