7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C21H23NO4 — CID 74236452

IUPAC7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc2c(cc1C(=O)NCC1CCOc3ccccc3C1)OCCO2
InChIInChI=1S/C21H23NO4/c1-14-10-19-20(26-9-8-25-19)12-17(14)21(23)22-13-15-6-7-24-18-5-3-2-4-16(18)11-15/h2-5,10,12,15H,6-9,11,13H2,1H3,(H,22,23)
InChIKeyQWKTVXXEBHMGHW-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.14
Rot. Bonds3

About 7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 74236452) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound Name7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID74236452
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc2c(cc1C(=O)NCC1CCOc3ccccc3C1)OCCO2
InChIInChI=1S/C21H23NO4/c1-14-10-19-20(26-9-8-25-19)12-17(14)21(23)22-13-15-6-7-24-18-5-3-2-4-16(18)11-15/h2-5,10,12,15H,6-9,11,13H2,1H3,(H,22,23)
InChIKeyQWKTVXXEBHMGHW-UHFFFAOYSA-N
XLogP3.14
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide with MolForge

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Related Compounds

N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-indole-6-carboxamide
CID 74242329
1,6-dimethyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-2-carboxamide
CID 118768778
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-methylbenzamide
CID 51211932
2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 72928083
2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxamide
CID 118790782
2-(3-methyl-1,2-oxazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
CID 72901594
3,5-dimethyl-4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylcarbamoyl]-1H-pyrrole-2-carboxylic acid
CID 125155736
2-ethyl-6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyridine-4-carboxamide
CID 72900967
1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzimidazole-5-carboxamide
CID 72888259
5,7-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
CID 118780035
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]acetamide
CID 125163939
1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide
CID 125169038

Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of 7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 74236452) is 7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for 7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for 7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1cc2c(cc1C(=O)NCC1CCOc3ccccc3C1)OCCO2.
What is the InChIKey of 7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is QWKTVXXEBHMGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14-10-19-20(26-9-8-25-19)12-17(14)21(23)22-13-15-6-7-24-18-5-3-2-4-16(18)11-15/h2-5,10,12,15H,6-9,11,13H2,1H3,(H,22,23).
What are the key properties of 7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 353.42 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 74236452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).