1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone

C28H34N3O4+ — CID 3867939

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone
SMILESCc1ccc(C(C)C)c(OCc2nn(CC(=O)c3ccc4c(c3)OCCO4)c3[n+]2CCCCC3)c1
InChIInChI=1S/C28H34N3O4/c1-19(2)22-10-8-20(3)15-25(22)35-18-27-29-31(28-7-5-4-6-12-30(27)28)17-23(32)21-9-11-24-26(16-21)34-14-13-33-24/h8-11,15-16,19H,4-7,12-14,17-18H2,1-3H3/q+1
InChIKeyJNNZOFHRJZVCQS-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.56
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone (PubChem CID 3867939) has the molecular formula C28H34N3O4+ and a molecular weight of 476.60 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone
PubChem CID3867939
Molecular FormulaC28H34N3O4+
Molecular Weight476.60 g/mol
Exact Mass476.25
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone
SMILESCc1ccc(C(C)C)c(OCc2nn(CC(=O)c3ccc4c(c3)OCCO4)c3[n+]2CCCCC3)c1
InChIInChI=1S/C28H34N3O4/c1-19(2)22-10-8-20(3)15-25(22)35-18-27-29-31(28-7-5-4-6-12-30(27)28)17-23(32)21-9-11-24-26(16-21)34-14-13-33-24/h8-11,15-16,19H,4-7,12-14,17-18H2,1-3H3/q+1
InChIKeyJNNZOFHRJZVCQS-UHFFFAOYSA-N
XLogP4.56
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone with MolForge

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Related Compounds

2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone bromide
CID 171336512
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3328252
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 18293218
1-(2,4-dichlorophenyl)-2-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]ethanone
CID 5056619
7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 4827861
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenyl)ethanone
CID 62538671
1-[4-(difluoromethoxy)phenyl]-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone
CID 4751604
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8560279
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90354493
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylethanone
CID 2738487
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114965179
1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 110368732

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone (CID 3867939) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone is Cc1ccc(C(C)C)c(OCc2nn(CC(=O)c3ccc4c(c3)OCCO4)c3[n+]2CCCCC3)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone?
The InChIKey is JNNZOFHRJZVCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N3O4/c1-19(2)22-10-8-20(3)15-25(22)35-18-27-29-31(28-7-5-4-6-12-30(27)28)17-23(32)21-9-11-24-26(16-21)34-14-13-33-24/h8-11,15-16,19H,4-7,12-14,17-18H2,1-3H3/q+1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone has a molecular weight of 476.60 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone is sourced from PubChem (CID 3867939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).