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

C30H33F2N5O4 — CID 121445938

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

5-[(3,5-difluorophenyl)methyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione (PubChem CID 121445938) has the molecular formula C30H33F2N5O4 and a molecular weight of 565.62 g/mol. Its IUPAC name is 5-[(3,5-difluorophenyl)methyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-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-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione
• PubChem CID: 121445938
• Molecular Formula: C30H33F2N5O4
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.25
• IUPAC Name: 5-[(3,5-difluorophenyl)methyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-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(N3CCc4ccccc4NC3=O)CC2)c1=O
• InChI: InChI=1S/C30H33F2N5O4/c1-19(2)37-28(39)22(13-20-14-23(31)16-24(32)15-20)17-35(30(37)41)18-27(38)34-10-8-25(9-11-34)36-12-7-21-5-3-4-6-26(21)33-29(36)40/h3-6,14-17,19,25H,7-13,18H2,1-2H3,(H,33,40)
• InChIKey: OVRJNLHOLOLTNP-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 96.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-difluorophenyl)methyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-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-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione (CID 121445938) is 5-[(3,5-difluorophenyl)methyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-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-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-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-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-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(N3CCc4ccccc4NC3=O)CC2)c1=O.

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

The InChIKey is OVRJNLHOLOLTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O4/c1-19(2)37-28(39)22(13-20-14-23(31)16-24(32)15-20)17-35(30(37)41)18-27(38)34-10-8-25(9-11-34)36-12-7-21-5-3-4-6-26(21)33-29(36)40/h3-6,14-17,19,25H,7-13,18H2,1-2H3,(H,33,40).

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

5-[(3,5-difluorophenyl)methyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 565.62 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 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-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 121445938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).