ethyl 6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate

C25H22F3N3O3 — CID 121358748

IUPACethyl 6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c(-c3ccc(F)cc3)n[nH]c21
InChIInChI=1S/C25H22F3N3O3/c1-4-34-24(33)17-12-31(23(32)15-7-10-18(27)19(28)11-15)13-25(2,3)20-21(29-30-22(17)20)14-5-8-16(26)9-6-14/h5-12H,4,13H2,1-3H3,(H,29,30)
InChIKeyUBYUMZVKHURKEV-UHFFFAOYSA-N
MW469.46 g/mol
LogP4.83
Rot. Bonds4

About ethyl 6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate

ethyl 6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate (PubChem CID 121358748) has the molecular formula C25H22F3N3O3 and a molecular weight of 469.46 g/mol. Its IUPAC name is ethyl 6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate
PubChem CID121358748
Molecular FormulaC25H22F3N3O3
Molecular Weight469.46 g/mol
Exact Mass469.16
IUPAC Nameethyl 6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c(-c3ccc(F)cc3)n[nH]c21
InChIInChI=1S/C25H22F3N3O3/c1-4-34-24(33)17-12-31(23(32)15-7-10-18(27)19(28)11-15)13-25(2,3)20-21(29-30-22(17)20)14-5-8-16(26)9-6-14/h5-12H,4,13H2,1-3H3,(H,29,30)
InChIKeyUBYUMZVKHURKEV-UHFFFAOYSA-N
XLogP4.83
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate?
The IUPAC name of ethyl 6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate (CID 121358748) is ethyl 6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate.
What is the SMILES notation for ethyl 6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate?
The canonical SMILES for ethyl 6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c(-c3ccc(F)cc3)n[nH]c21.
What is the InChIKey of ethyl 6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate?
The InChIKey is UBYUMZVKHURKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3/c1-4-34-24(33)17-12-31(23(32)15-7-10-18(27)19(28)11-15)13-25(2,3)20-21(29-30-22(17)20)14-5-8-16(26)9-6-14/h5-12H,4,13H2,1-3H3,(H,29,30).
What are the key properties of ethyl 6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate?
ethyl 6-(3,4-difluorobenzoyl)-3-(4-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate has a molecular weight of 469.46 g/mol, XLogP of 4.83, 4 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-fluorophenyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate is sourced from PubChem (CID 121358748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).