6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-2-one

C21H27FN4O3 — CID 45162951

About 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-2-one

6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-2-one (PubChem CID 45162951) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-2-one
• PubChem CID: 45162951
• Molecular Formula: C21H27FN4O3
• Molecular Weight: 402.47 g/mol
• Exact Mass: 402.21
• IUPAC Name: 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-2-one
• SMILES: Cc1cc(C(=O)N2CC(=O)N(CC(C)C)CC(OCc3ccccc3F)C2)n[nH]1
• InChI: InChI=1S/C21H27FN4O3/c1-14(2)9-25-10-17(29-13-16-6-4-5-7-18(16)22)11-26(12-20(25)27)21(28)19-8-15(3)23-24-19/h4-8,14,17H,9-13H2,1-3H3,(H,23,24)
• InChIKey: DDFDKLGBMCTIDY-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 78.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.47
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-2-one?

The IUPAC name of 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-2-one (CID 45162951) is 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-2-one.

What is the SMILES notation for 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-2-one?

The canonical SMILES for 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-2-one is Cc1cc(C(=O)N2CC(=O)N(CC(C)C)CC(OCc3ccccc3F)C2)n[nH]1.

What is the InChIKey of 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-2-one?

The InChIKey is DDFDKLGBMCTIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-14(2)9-25-10-17(29-13-16-6-4-5-7-18(16)22)11-26(12-20(25)27)21(28)19-8-15(3)23-24-19/h4-8,14,17H,9-13H2,1-3H3,(H,23,24).

What are the key properties of 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-2-one?

6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-2-one has a molecular weight of 402.47 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45162951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).