ethyl 6-(3,4-difluorobenzoyl)-8,8-dimethyl-1,7-dihydropyrazolo[4,5-d]azepine-4-carboxylate

C19H19F2N3O3 — CID 121358777

IUPACethyl 6-(3,4-difluorobenzoyl)-8,8-dimethyl-1,7-dihydropyrazolo[4,5-d]azepine-4-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2[nH]ncc21
InChIInChI=1S/C19H19F2N3O3/c1-4-27-18(26)13-9-24(10-19(2,3)16-12(13)8-22-23-16)17(25)11-5-6-14(20)15(21)7-11/h5-9H,4,10H2,1-3H3,(H,22,23)
InChIKeyOUOVRTKEDQTOII-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.03
Rot. Bonds3

About ethyl 6-(3,4-difluorobenzoyl)-8,8-dimethyl-1,7-dihydropyrazolo[4,5-d]azepine-4-carboxylate

ethyl 6-(3,4-difluorobenzoyl)-8,8-dimethyl-1,7-dihydropyrazolo[4,5-d]azepine-4-carboxylate (PubChem CID 121358777) has the molecular formula C19H19F2N3O3 and a molecular weight of 375.38 g/mol. Its IUPAC name is ethyl 6-(3,4-difluorobenzoyl)-8,8-dimethyl-1,7-dihydropyrazolo[4,5-d]azepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3,4-difluorobenzoyl)-8,8-dimethyl-1,7-dihydropyrazolo[4,5-d]azepine-4-carboxylate
PubChem CID121358777
Molecular FormulaC19H19F2N3O3
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Nameethyl 6-(3,4-difluorobenzoyl)-8,8-dimethyl-1,7-dihydropyrazolo[4,5-d]azepine-4-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2[nH]ncc21
InChIInChI=1S/C19H19F2N3O3/c1-4-27-18(26)13-9-24(10-19(2,3)16-12(13)8-22-23-16)17(25)11-5-6-14(20)15(21)7-11/h5-9H,4,10H2,1-3H3,(H,22,23)
InChIKeyOUOVRTKEDQTOII-UHFFFAOYSA-N
XLogP3.03
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 6-(3,4-difluorobenzoyl)-8,8-dimethyl-1,7-dihydropyrazolo[4,5-d]azepine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3,4-difluorobenzoyl)-8,8-dimethyl-1,7-dihydropyrazolo[4,5-d]azepine-4-carboxylate?
The IUPAC name of ethyl 6-(3,4-difluorobenzoyl)-8,8-dimethyl-1,7-dihydropyrazolo[4,5-d]azepine-4-carboxylate (CID 121358777) is ethyl 6-(3,4-difluorobenzoyl)-8,8-dimethyl-1,7-dihydropyrazolo[4,5-d]azepine-4-carboxylate.
What is the SMILES notation for ethyl 6-(3,4-difluorobenzoyl)-8,8-dimethyl-1,7-dihydropyrazolo[4,5-d]azepine-4-carboxylate?
The canonical SMILES for ethyl 6-(3,4-difluorobenzoyl)-8,8-dimethyl-1,7-dihydropyrazolo[4,5-d]azepine-4-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2[nH]ncc21.
What is the InChIKey of ethyl 6-(3,4-difluorobenzoyl)-8,8-dimethyl-1,7-dihydropyrazolo[4,5-d]azepine-4-carboxylate?
The InChIKey is OUOVRTKEDQTOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O3/c1-4-27-18(26)13-9-24(10-19(2,3)16-12(13)8-22-23-16)17(25)11-5-6-14(20)15(21)7-11/h5-9H,4,10H2,1-3H3,(H,22,23).
What are the key properties of ethyl 6-(3,4-difluorobenzoyl)-8,8-dimethyl-1,7-dihydropyrazolo[4,5-d]azepine-4-carboxylate?
ethyl 6-(3,4-difluorobenzoyl)-8,8-dimethyl-1,7-dihydropyrazolo[4,5-d]azepine-4-carboxylate has a molecular weight of 375.38 g/mol, XLogP of 3.03, 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)-8,8-dimethyl-1,7-dihydropyrazolo[4,5-d]azepine-4-carboxylate is sourced from PubChem (CID 121358777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).