5-[(3,5-difluorophenyl)methyl]-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione

C31H34F2N4O4 — CID 147935364

About 5-[(3,5-difluorophenyl)methyl]-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione

5-[(3,5-difluorophenyl)methyl]-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione (PubChem CID 147935364) has the molecular formula C31H34F2N4O4 and a molecular weight of 564.63 g/mol. Its IUPAC name is 5-[(3,5-difluorophenyl)methyl]-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(3,5-difluorophenyl)methyl]-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione
• PubChem CID: 147935364
• Molecular Formula: C31H34F2N4O4
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.25
• IUPAC Name: 5-[(3,5-difluorophenyl)methyl]-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione
• SMILES: CC(C)n1c(=O)c(Cc2cc(F)cc(F)c2)cn(CC(=O)N2CCC(N3CCc4ccccc4CC3=O)CC2)c1=O
• InChI: InChI=1S/C31H34F2N4O4/c1-20(2)37-30(40)24(13-21-14-25(32)17-26(33)15-21)18-35(31(37)41)19-29(39)34-10-8-27(9-11-34)36-12-7-22-5-3-4-6-23(22)16-28(36)38/h3-6,14-15,17-18,20,27H,7-13,16,19H2,1-2H3
• InChIKey: IKRUMDONUBPFQL-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 84.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-difluorophenyl)methyl]-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione?

The IUPAC name of 5-[(3,5-difluorophenyl)methyl]-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione (CID 147935364) is 5-[(3,5-difluorophenyl)methyl]-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione.

What is the SMILES notation for 5-[(3,5-difluorophenyl)methyl]-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione?

The canonical SMILES for 5-[(3,5-difluorophenyl)methyl]-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione is CC(C)n1c(=O)c(Cc2cc(F)cc(F)c2)cn(CC(=O)N2CCC(N3CCc4ccccc4CC3=O)CC2)c1=O.

What is the InChIKey of 5-[(3,5-difluorophenyl)methyl]-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione?

The InChIKey is IKRUMDONUBPFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4O4/c1-20(2)37-30(40)24(13-21-14-25(32)17-26(33)15-21)18-35(31(37)41)19-29(39)34-10-8-27(9-11-34)36-12-7-22-5-3-4-6-23(22)16-28(36)38/h3-6,14-15,17-18,20,27H,7-13,16,19H2,1-2H3.

What are the key properties of 5-[(3,5-difluorophenyl)methyl]-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione?

5-[(3,5-difluorophenyl)methyl]-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 564.63 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,5-difluorophenyl)methyl]-1-[2-oxo-2-[4-(4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 147935364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).