1-benzyl-4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-diazinan-2-one

C25H31BrFN3O — CID 23030029

About 1-benzyl-4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-diazinan-2-one

1-benzyl-4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-diazinan-2-one (PubChem CID 23030029) has the molecular formula C25H31BrFN3O and a molecular weight of 488.45 g/mol. Its IUPAC name is 1-benzyl-4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: 1-benzyl-4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-diazinan-2-one
• PubChem CID: 23030029
• Molecular Formula: C25H31BrFN3O
• Molecular Weight: 488.45 g/mol
• Exact Mass: 487.16
• IUPAC Name: 1-benzyl-4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-diazinan-2-one
• SMILES: O=C1NC(CCN2CCC(Cc3cc(F)ccc3Br)CC2)CCN1Cc1ccccc1
• InChI: InChI=1S/C25H31BrFN3O/c26-24-7-6-22(27)17-21(24)16-19-8-12-29(13-9-19)14-10-23-11-15-30(25(31)28-23)18-20-4-2-1-3-5-20/h1-7,17,19,23H,8-16,18H2,(H,28,31)
• InChIKey: OTQKWLYURZBMPC-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.45
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-diazinan-2-one?

The IUPAC name of 1-benzyl-4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-diazinan-2-one (CID 23030029) is 1-benzyl-4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-diazinan-2-one.

What is the SMILES notation for 1-benzyl-4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-diazinan-2-one?

The canonical SMILES for 1-benzyl-4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-diazinan-2-one is O=C1NC(CCN2CCC(Cc3cc(F)ccc3Br)CC2)CCN1Cc1ccccc1.

What is the InChIKey of 1-benzyl-4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-diazinan-2-one?

The InChIKey is OTQKWLYURZBMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrFN3O/c26-24-7-6-22(27)17-21(24)16-19-8-12-29(13-9-19)14-10-23-11-15-30(25(31)28-23)18-20-4-2-1-3-5-20/h1-7,17,19,23H,8-16,18H2,(H,28,31).

What are the key properties of 1-benzyl-4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-diazinan-2-one?

1-benzyl-4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-diazinan-2-one has a molecular weight of 488.45 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1,3-diazinan-2-one is sourced from PubChem (CID 23030029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).