8-[(5-bromo-2-fluorophenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one

C22H23BrF2N2O — CID 77285506

About 8-[(5-bromo-2-fluorophenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one

8-[(5-bromo-2-fluorophenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 77285506) has the molecular formula C22H23BrF2N2O and a molecular weight of 449.34 g/mol. Its IUPAC name is 8-[(5-bromo-2-fluorophenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-[(5-bromo-2-fluorophenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 77285506
• Molecular Formula: C22H23BrF2N2O
• Molecular Weight: 449.34 g/mol
• Exact Mass: 448.10
• IUPAC Name: 8-[(5-bromo-2-fluorophenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
• SMILES: CC1CC2(CCC(=O)N2c2cccc(F)c2)CCN1Cc1cc(Br)ccc1F
• InChI: InChI=1S/C22H23BrF2N2O/c1-15-13-22(8-7-21(28)27(22)19-4-2-3-18(24)12-19)9-10-26(15)14-16-11-17(23)5-6-20(16)25/h2-6,11-12,15H,7-10,13-14H2,1H3
• InChIKey: OTAKWMKZKFMUBP-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.34
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 8-[(5-bromo-2-fluorophenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 8-[(5-bromo-2-fluorophenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one (CID 77285506) is 8-[(5-bromo-2-fluorophenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 8-[(5-bromo-2-fluorophenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 8-[(5-bromo-2-fluorophenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one is CC1CC2(CCC(=O)N2c2cccc(F)c2)CCN1Cc1cc(Br)ccc1F.

What is the InChIKey of 8-[(5-bromo-2-fluorophenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one?

The InChIKey is OTAKWMKZKFMUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF2N2O/c1-15-13-22(8-7-21(28)27(22)19-4-2-3-18(24)12-19)9-10-26(15)14-16-11-17(23)5-6-20(16)25/h2-6,11-12,15H,7-10,13-14H2,1H3.

What are the key properties of 8-[(5-bromo-2-fluorophenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one?

8-[(5-bromo-2-fluorophenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 449.34 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(5-bromo-2-fluorophenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 77285506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).