ethyl 6-(3,4-difluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate

C20H21F2N3O3 — CID 121358708

IUPACethyl 6-(3,4-difluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1n[nH]c2C
InChIInChI=1S/C20H21F2N3O3/c1-5-28-19(27)13-9-25(18(26)12-6-7-14(21)15(22)8-12)10-20(3,4)16-11(2)23-24-17(13)16/h6-9H,5,10H2,1-4H3,(H,23,24)
InChIKeyWOYKZRIYRUHHEO-UHFFFAOYSA-N
MW389.40 g/mol
LogP3.33
Rot. Bonds3

About ethyl 6-(3,4-difluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate

ethyl 6-(3,4-difluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate (PubChem CID 121358708) has the molecular formula C20H21F2N3O3 and a molecular weight of 389.40 g/mol. Its IUPAC name is ethyl 6-(3,4-difluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3,4-difluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
PubChem CID121358708
Molecular FormulaC20H21F2N3O3
Molecular Weight389.40 g/mol
Exact Mass389.16
IUPAC Nameethyl 6-(3,4-difluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1n[nH]c2C
InChIInChI=1S/C20H21F2N3O3/c1-5-28-19(27)13-9-25(18(26)12-6-7-14(21)15(22)8-12)10-20(3,4)16-11(2)23-24-17(13)16/h6-9H,5,10H2,1-4H3,(H,23,24)
InChIKeyWOYKZRIYRUHHEO-UHFFFAOYSA-N
XLogP3.33
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 6-(3,4-difluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3,4-difluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
The IUPAC name of ethyl 6-(3,4-difluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate (CID 121358708) is ethyl 6-(3,4-difluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate.
What is the SMILES notation for ethyl 6-(3,4-difluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
The canonical SMILES for ethyl 6-(3,4-difluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1n[nH]c2C.
What is the InChIKey of ethyl 6-(3,4-difluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
The InChIKey is WOYKZRIYRUHHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O3/c1-5-28-19(27)13-9-25(18(26)12-6-7-14(21)15(22)8-12)10-20(3,4)16-11(2)23-24-17(13)16/h6-9H,5,10H2,1-4H3,(H,23,24).
What are the key properties of ethyl 6-(3,4-difluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
ethyl 6-(3,4-difluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate has a molecular weight of 389.40 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3,4-difluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate is sourced from PubChem (CID 121358708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).