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

C22H23F2N3O4 — CID 121358769

IUPACpropan-2-yl 3-acetyl-6-(3,4-difluorobenzoyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
SMILESCC(=O)c1[nH]nc2c1C(C)(C)CN(C(=O)c1ccc(F)c(F)c1)C=C2C(=O)OC(C)C
InChIInChI=1S/C22H23F2N3O4/c1-11(2)31-21(30)14-9-27(20(29)13-6-7-15(23)16(24)8-13)10-22(4,5)17-18(12(3)28)25-26-19(14)17/h6-9,11H,10H2,1-5H3,(H,25,26)
InChIKeyAMWJNTWWGGCYOB-UHFFFAOYSA-N
MW431.44 g/mol
LogP3.62
Rot. Bonds4

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

propan-2-yl 3-acetyl-6-(3,4-difluorobenzoyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate (PubChem CID 121358769) has the molecular formula C22H23F2N3O4 and a molecular weight of 431.44 g/mol. Its IUPAC name is propan-2-yl 3-acetyl-6-(3,4-difluorobenzoyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-acetyl-6-(3,4-difluorobenzoyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
PubChem CID121358769
Molecular FormulaC22H23F2N3O4
Molecular Weight431.44 g/mol
Exact Mass431.17
IUPAC Namepropan-2-yl 3-acetyl-6-(3,4-difluorobenzoyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
SMILESCC(=O)c1[nH]nc2c1C(C)(C)CN(C(=O)c1ccc(F)c(F)c1)C=C2C(=O)OC(C)C
InChIInChI=1S/C22H23F2N3O4/c1-11(2)31-21(30)14-9-27(20(29)13-6-7-15(23)16(24)8-13)10-22(4,5)17-18(12(3)28)25-26-19(14)17/h6-9,11H,10H2,1-5H3,(H,25,26)
InChIKeyAMWJNTWWGGCYOB-UHFFFAOYSA-N
XLogP3.62
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-acetyl-6-(3,4-difluorobenzoyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
The IUPAC name of propan-2-yl 3-acetyl-6-(3,4-difluorobenzoyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate (CID 121358769) is propan-2-yl 3-acetyl-6-(3,4-difluorobenzoyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate.
What is the SMILES notation for propan-2-yl 3-acetyl-6-(3,4-difluorobenzoyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
The canonical SMILES for propan-2-yl 3-acetyl-6-(3,4-difluorobenzoyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate is CC(=O)c1[nH]nc2c1C(C)(C)CN(C(=O)c1ccc(F)c(F)c1)C=C2C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-acetyl-6-(3,4-difluorobenzoyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
The InChIKey is AMWJNTWWGGCYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O4/c1-11(2)31-21(30)14-9-27(20(29)13-6-7-15(23)16(24)8-13)10-22(4,5)17-18(12(3)28)25-26-19(14)17/h6-9,11H,10H2,1-5H3,(H,25,26).
What are the key properties of propan-2-yl 3-acetyl-6-(3,4-difluorobenzoyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
propan-2-yl 3-acetyl-6-(3,4-difluorobenzoyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate has a molecular weight of 431.44 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-acetyl-6-(3,4-difluorobenzoyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate is sourced from PubChem (CID 121358769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).