6-(3,4-dichlorophenyl)-6-[2-[4-(3,4-difluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one

C33H33Cl2F2N3O4 — CID 67012589

About 6-(3,4-dichlorophenyl)-6-[2-[4-(3,4-difluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one

6-(3,4-dichlorophenyl)-6-[2-[4-(3,4-difluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one (PubChem CID 67012589) has the molecular formula C33H33Cl2F2N3O4 and a molecular weight of 644.55 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-6-[2-[4-(3,4-difluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one.

Molecular Properties

• Compound Name: 6-(3,4-dichlorophenyl)-6-[2-[4-(3,4-difluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one
• PubChem CID: 67012589
• Molecular Formula: C33H33Cl2F2N3O4
• Molecular Weight: 644.55 g/mol
• Exact Mass: 643.18
• IUPAC Name: 6-(3,4-dichlorophenyl)-6-[2-[4-(3,4-difluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one
• SMILES: O=C1COC(CCN2CCC(c3ccc(F)c(F)c3)(N3CCCOC3=O)CC2)(c2ccc(Cl)c(Cl)c2)CN1c1ccccc1
• InChI: InChI=1S/C33H33Cl2F2N3O4/c34-26-9-7-24(19-27(26)35)33(22-39(30(41)21-44-33)25-5-2-1-3-6-25)13-17-38-15-11-32(12-16-38,40-14-4-18-43-31(40)42)23-8-10-28(36)29(37)20-23/h1-3,5-10,19-20H,4,11-18,21-22H2
• InChIKey: KADLFDXNKUUKRC-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.55
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-6-[2-[4-(3,4-difluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one?

The IUPAC name of 6-(3,4-dichlorophenyl)-6-[2-[4-(3,4-difluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one (CID 67012589) is 6-(3,4-dichlorophenyl)-6-[2-[4-(3,4-difluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one.

What is the SMILES notation for 6-(3,4-dichlorophenyl)-6-[2-[4-(3,4-difluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one?

The canonical SMILES for 6-(3,4-dichlorophenyl)-6-[2-[4-(3,4-difluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one is O=C1COC(CCN2CCC(c3ccc(F)c(F)c3)(N3CCCOC3=O)CC2)(c2ccc(Cl)c(Cl)c2)CN1c1ccccc1.

What is the InChIKey of 6-(3,4-dichlorophenyl)-6-[2-[4-(3,4-difluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one?

The InChIKey is KADLFDXNKUUKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2F2N3O4/c34-26-9-7-24(19-27(26)35)33(22-39(30(41)21-44-33)25-5-2-1-3-6-25)13-17-38-15-11-32(12-16-38,40-14-4-18-43-31(40)42)23-8-10-28(36)29(37)20-23/h1-3,5-10,19-20H,4,11-18,21-22H2.

What are the key properties of 6-(3,4-dichlorophenyl)-6-[2-[4-(3,4-difluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one?

6-(3,4-dichlorophenyl)-6-[2-[4-(3,4-difluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one has a molecular weight of 644.55 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,4-dichlorophenyl)-6-[2-[4-(3,4-difluorophenyl)-4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]ethyl]-4-phenylmorpholin-3-one is sourced from PubChem (CID 67012589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).