propan-2-yl 6-[4-fluoro-3-(2-morpholin-4-ylethoxy)benzoyl]-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate

C27H32F4N4O5 — CID 121358768

About propan-2-yl 6-[4-fluoro-3-(2-morpholin-4-ylethoxy)benzoyl]-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate

propan-2-yl 6-[4-fluoro-3-(2-morpholin-4-ylethoxy)benzoyl]-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate (PubChem CID 121358768) has the molecular formula C27H32F4N4O5 and a molecular weight of 568.57 g/mol. Its IUPAC name is propan-2-yl 6-[4-fluoro-3-(2-morpholin-4-ylethoxy)benzoyl]-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 6-[4-fluoro-3-(2-morpholin-4-ylethoxy)benzoyl]-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
• PubChem CID: 121358768
• Molecular Formula: C27H32F4N4O5
• Molecular Weight: 568.57 g/mol
• Exact Mass: 568.23
• IUPAC Name: propan-2-yl 6-[4-fluoro-3-(2-morpholin-4-ylethoxy)benzoyl]-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
• SMILES: CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(OCCN3CCOCC3)c2)CC(C)(C)c2c1n[nH]c2C(F)(F)F
• InChI: InChI=1S/C27H32F4N4O5/c1-16(2)40-25(37)18-14-35(15-26(3,4)21-22(18)32-33-23(21)27(29,30)31)24(36)17-5-6-19(28)20(13-17)39-12-9-34-7-10-38-11-8-34/h5-6,13-14,16H,7-12,15H2,1-4H3,(H,32,33)
• InChIKey: QAAZXJFEGNEAOV-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 96.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.57
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[4-fluoro-3-(2-morpholin-4-ylethoxy)benzoyl]-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?

The IUPAC name of propan-2-yl 6-[4-fluoro-3-(2-morpholin-4-ylethoxy)benzoyl]-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate (CID 121358768) is propan-2-yl 6-[4-fluoro-3-(2-morpholin-4-ylethoxy)benzoyl]-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate.

What is the SMILES notation for propan-2-yl 6-[4-fluoro-3-(2-morpholin-4-ylethoxy)benzoyl]-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?

The canonical SMILES for propan-2-yl 6-[4-fluoro-3-(2-morpholin-4-ylethoxy)benzoyl]-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate is CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(OCCN3CCOCC3)c2)CC(C)(C)c2c1n[nH]c2C(F)(F)F.

What is the InChIKey of propan-2-yl 6-[4-fluoro-3-(2-morpholin-4-ylethoxy)benzoyl]-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?

The InChIKey is QAAZXJFEGNEAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4N4O5/c1-16(2)40-25(37)18-14-35(15-26(3,4)21-22(18)32-33-23(21)27(29,30)31)24(36)17-5-6-19(28)20(13-17)39-12-9-34-7-10-38-11-8-34/h5-6,13-14,16H,7-12,15H2,1-4H3,(H,32,33).

What are the key properties of propan-2-yl 6-[4-fluoro-3-(2-morpholin-4-ylethoxy)benzoyl]-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?

propan-2-yl 6-[4-fluoro-3-(2-morpholin-4-ylethoxy)benzoyl]-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate has a molecular weight of 568.57 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 6-[4-fluoro-3-(2-morpholin-4-ylethoxy)benzoyl]-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate is sourced from PubChem (CID 121358768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).