ethyl (3R)-1-[3-[[5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoyl]piperidine-3-carboxylate

C26H32FN5O5 — CID 93332116

About ethyl (3R)-1-[3-[[5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoyl]piperidine-3-carboxylate

ethyl (3R)-1-[3-[[5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoyl]piperidine-3-carboxylate (PubChem CID 93332116) has the molecular formula C26H32FN5O5 and a molecular weight of 513.57 g/mol. Its IUPAC name is ethyl (3R)-1-[3-[[5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-1-[3-[[5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoyl]piperidine-3-carboxylate
• PubChem CID: 93332116
• Molecular Formula: C26H32FN5O5
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.24
• IUPAC Name: ethyl (3R)-1-[3-[[5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1CCCN(C(=O)CCNC(=O)c2cc3n(n2)CCCN(Cc2ccc(F)cc2)C3=O)C1
• InChI: InChI=1S/C26H32FN5O5/c1-2-37-26(36)19-5-3-12-30(17-19)23(33)10-11-28-24(34)21-15-22-25(35)31(13-4-14-32(22)29-21)16-18-6-8-20(27)9-7-18/h6-9,15,19H,2-5,10-14,16-17H2,1H3,(H,28,34)/t19-/m1/s1
• InChIKey: FKECQOWZIAZGBH-LJQANCHMSA-N
• XLogP: 1.99
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[3-[[5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3R)-1-[3-[[5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoyl]piperidine-3-carboxylate (CID 93332116) is ethyl (3R)-1-[3-[[5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3R)-1-[3-[[5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3R)-1-[3-[[5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)CCNC(=O)c2cc3n(n2)CCCN(Cc2ccc(F)cc2)C3=O)C1.

What is the InChIKey of ethyl (3R)-1-[3-[[5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoyl]piperidine-3-carboxylate?

The InChIKey is FKECQOWZIAZGBH-LJQANCHMSA-N. The full InChI is InChI=1S/C26H32FN5O5/c1-2-37-26(36)19-5-3-12-30(17-19)23(33)10-11-28-24(34)21-15-22-25(35)31(13-4-14-32(22)29-21)16-18-6-8-20(27)9-7-18/h6-9,15,19H,2-5,10-14,16-17H2,1H3,(H,28,34)/t19-/m1/s1.

What are the key properties of ethyl (3R)-1-[3-[[5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoyl]piperidine-3-carboxylate?

ethyl (3R)-1-[3-[[5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoyl]piperidine-3-carboxylate has a molecular weight of 513.57 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-1-[3-[[5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 93332116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).