2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide

C24H26ClN3O3 — CID 39442295

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C24H26ClN3O3/c1-16-20(17(2)28(26-16)19-8-5-4-6-9-19)15-27(3)23(29)14-18-12-21(25)24-22(13-18)30-10-7-11-31-24/h4-6,8-9,12-13H,7,10-11,14-15H2,1-3H3
InChIKeyGKLNXFXIRBUGGH-UHFFFAOYSA-N
MW439.94 g/mol
LogP4.50
Rot. Bonds5

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide (PubChem CID 39442295) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide
PubChem CID39442295
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C24H26ClN3O3/c1-16-20(17(2)28(26-16)19-8-5-4-6-9-19)15-27(3)23(29)14-18-12-21(25)24-22(13-18)30-10-7-11-31-24/h4-6,8-9,12-13H,7,10-11,14-15H2,1-3H3
InChIKeyGKLNXFXIRBUGGH-UHFFFAOYSA-N
XLogP4.50
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 31793975
2-(3,4-dichlorophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide
CID 39763365
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-(1-phenylpyrazol-4-yl)acetamide
CID 31031484
2-(2,5-dimethoxyphenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide
CID 78807072
2-(3,4-dichlorophenyl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylacetamide
CID 60574619
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-N-methylacetamide
CID 9268418
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 55549821
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,3,3-trimethylbutanamide
CID 78799265
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 39763479
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 46976241
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-(2-phenoxyethyl)acetamide
CID 31947654
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-(2-methylphenyl)acetamide
CID 43052335

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide (CID 39442295) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide is Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)Cc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide?
The InChIKey is GKLNXFXIRBUGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-16-20(17(2)28(26-16)19-8-5-4-6-9-19)15-27(3)23(29)14-18-12-21(25)24-22(13-18)30-10-7-11-31-24/h4-6,8-9,12-13H,7,10-11,14-15H2,1-3H3.
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide has a molecular weight of 439.94 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide is sourced from PubChem (CID 39442295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).