5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(2-fluorophenyl)-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

C33H33F7N4O2 — CID 22179350

About 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(2-fluorophenyl)-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(2-fluorophenyl)-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 22179350) has the molecular formula C33H33F7N4O2 and a molecular weight of 650.64 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(2-fluorophenyl)-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

• Compound Name: 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(2-fluorophenyl)-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• PubChem CID: 22179350
• Molecular Formula: C33H33F7N4O2
• Molecular Weight: 650.64 g/mol
• Exact Mass: 650.25
• IUPAC Name: 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(2-fluorophenyl)-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• SMILES: O=C1c2c(-c3ccccc3F)cc(N3CCC(N4CCCC4)CC3)nc2OCCCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H33F7N4O2/c34-27-7-2-1-6-25(27)26-19-28(43-13-8-24(9-14-43)42-10-3-4-11-42)41-30-29(26)31(45)44(12-5-15-46-30)20-21-16-22(32(35,36)37)18-23(17-21)33(38,39)40/h1-2,6-7,16-19,24H,3-5,8-15,20H2
• InChIKey: RYJGYUSILVLLOY-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 48.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.64
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(2-fluorophenyl)-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(2-fluorophenyl)-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 22179350) is 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(2-fluorophenyl)-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(2-fluorophenyl)-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(2-fluorophenyl)-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is O=C1c2c(-c3ccccc3F)cc(N3CCC(N4CCCC4)CC3)nc2OCCCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(2-fluorophenyl)-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The InChIKey is RYJGYUSILVLLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F7N4O2/c34-27-7-2-1-6-25(27)26-19-28(43-13-8-24(9-14-43)42-10-3-4-11-42)41-30-29(26)31(45)44(12-5-15-46-30)20-21-16-22(32(35,36)37)18-23(17-21)33(38,39)40/h1-2,6-7,16-19,24H,3-5,8-15,20H2.

What are the key properties of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(2-fluorophenyl)-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(2-fluorophenyl)-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 650.64 g/mol, XLogP of 7.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(2-fluorophenyl)-9-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 22179350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).