1-[2-[4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-chloro-3-fluorophenyl)-3-propan-2-ylpyrimidine-2,4-dione

C29H30BrClFN5O4 — CID 121446042

About 1-[2-[4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-chloro-3-fluorophenyl)-3-propan-2-ylpyrimidine-2,4-dione

1-[2-[4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-chloro-3-fluorophenyl)-3-propan-2-ylpyrimidine-2,4-dione (PubChem CID 121446042) has the molecular formula C29H30BrClFN5O4 and a molecular weight of 646.95 g/mol. Its IUPAC name is 1-[2-[4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-chloro-3-fluorophenyl)-3-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-[4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-chloro-3-fluorophenyl)-3-propan-2-ylpyrimidine-2,4-dione
• PubChem CID: 121446042
• Molecular Formula: C29H30BrClFN5O4
• Molecular Weight: 646.95 g/mol
• Exact Mass: 645.12
• IUPAC Name: 1-[2-[4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-chloro-3-fluorophenyl)-3-propan-2-ylpyrimidine-2,4-dione
• SMILES: CC(C)n1c(=O)c(-c2cccc(F)c2Cl)cn(CC(=O)N2CCC(N3CCc4cc(Br)ccc4NC3=O)CC2)c1=O
• InChI: InChI=1S/C29H30BrClFN5O4/c1-17(2)37-27(39)22(21-4-3-5-23(32)26(21)31)15-35(29(37)41)16-25(38)34-11-9-20(10-12-34)36-13-8-18-14-19(30)6-7-24(18)33-28(36)40/h3-7,14-15,17,20H,8-13,16H2,1-2H3,(H,33,40)
• InChIKey: CZDHJMHKRLFQQO-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 96.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.95
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-chloro-3-fluorophenyl)-3-propan-2-ylpyrimidine-2,4-dione?

The IUPAC name of 1-[2-[4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-chloro-3-fluorophenyl)-3-propan-2-ylpyrimidine-2,4-dione (CID 121446042) is 1-[2-[4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-chloro-3-fluorophenyl)-3-propan-2-ylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[2-[4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-chloro-3-fluorophenyl)-3-propan-2-ylpyrimidine-2,4-dione?

The canonical SMILES for 1-[2-[4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-chloro-3-fluorophenyl)-3-propan-2-ylpyrimidine-2,4-dione is CC(C)n1c(=O)c(-c2cccc(F)c2Cl)cn(CC(=O)N2CCC(N3CCc4cc(Br)ccc4NC3=O)CC2)c1=O.

What is the InChIKey of 1-[2-[4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-chloro-3-fluorophenyl)-3-propan-2-ylpyrimidine-2,4-dione?

The InChIKey is CZDHJMHKRLFQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrClFN5O4/c1-17(2)37-27(39)22(21-4-3-5-23(32)26(21)31)15-35(29(37)41)16-25(38)34-11-9-20(10-12-34)36-13-8-18-14-19(30)6-7-24(18)33-28(36)40/h3-7,14-15,17,20H,8-13,16H2,1-2H3,(H,33,40).

What are the key properties of 1-[2-[4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-chloro-3-fluorophenyl)-3-propan-2-ylpyrimidine-2,4-dione?

1-[2-[4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-chloro-3-fluorophenyl)-3-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 646.95 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-chloro-3-fluorophenyl)-3-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 121446042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).