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

C22H25F2N3O3 — CID 121358767

IUPACethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-propan-2-yl-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(C)C
InChIInChI=1S/C22H25F2N3O3/c1-6-30-21(29)14-10-27(20(28)13-7-8-15(23)16(24)9-13)11-22(4,5)17-18(12(2)3)25-26-19(14)17/h7-10,12H,6,11H2,1-5H3,(H,25,26)
InChIKeyBICUWKWLNCZPMV-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.15
Rot. Bonds4

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

ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-propan-2-yl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate (PubChem CID 121358767) has the molecular formula C22H25F2N3O3 and a molecular weight of 417.46 g/mol. Its IUPAC name is ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-propan-2-yl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-propan-2-yl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
PubChem CID121358767
Molecular FormulaC22H25F2N3O3
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Nameethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-propan-2-yl-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(C)C
InChIInChI=1S/C22H25F2N3O3/c1-6-30-21(29)14-10-27(20(28)13-7-8-15(23)16(24)9-13)11-22(4,5)17-18(12(2)3)25-26-19(14)17/h7-10,12H,6,11H2,1-5H3,(H,25,26)
InChIKeyBICUWKWLNCZPMV-UHFFFAOYSA-N
XLogP4.15
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-propan-2-yl-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)-4,4-dimethyl-3-propan-2-yl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
The IUPAC name of ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-propan-2-yl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate (CID 121358767) is ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-propan-2-yl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate.
What is the SMILES notation for ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-propan-2-yl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
The canonical SMILES for ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-propan-2-yl-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(C)C.
What is the InChIKey of ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-propan-2-yl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
The InChIKey is BICUWKWLNCZPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O3/c1-6-30-21(29)14-10-27(20(28)13-7-8-15(23)16(24)9-13)11-22(4,5)17-18(12(2)3)25-26-19(14)17/h7-10,12H,6,11H2,1-5H3,(H,25,26).
What are the key properties of ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-propan-2-yl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
ethyl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-propan-2-yl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 4.15, 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)-4,4-dimethyl-3-propan-2-yl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate is sourced from PubChem (CID 121358767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).