3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetyl]piperidin-4-yl]-2-oxo-4,5-dihydro-1H-1,3-benzodiazepine-7-carboxylic acid

C30H31ClFN5O8S — CID 121446061

About 3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetyl]piperidin-4-yl]-2-oxo-4,5-dihydro-1H-1,3-benzodiazepine-7-carboxylic acid

3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetyl]piperidin-4-yl]-2-oxo-4,5-dihydro-1H-1,3-benzodiazepine-7-carboxylic acid (PubChem CID 121446061) has the molecular formula C30H31ClFN5O8S and a molecular weight of 676.12 g/mol. Its IUPAC name is 3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetyl]piperidin-4-yl]-2-oxo-4,5-dihydro-1H-1,3-benzodiazepine-7-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetyl]piperidin-4-yl]-2-oxo-4,5-dihydro-1H-1,3-benzodiazepine-7-carboxylic acid
• PubChem CID: 121446061
• Molecular Formula: C30H31ClFN5O8S
• Molecular Weight: 676.12 g/mol
• Exact Mass: 675.16
• IUPAC Name: 3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetyl]piperidin-4-yl]-2-oxo-4,5-dihydro-1H-1,3-benzodiazepine-7-carboxylic acid
• SMILES: CS(=O)(=O)CCn1c(=O)c(-c2cccc(F)c2Cl)cn(CC(=O)N2CCC(N3CCc4cc(C(=O)O)ccc4NC3=O)CC2)c1=O
• InChI: InChI=1S/C30H31ClFN5O8S/c1-46(44,45)14-13-37-27(39)22(21-3-2-4-23(32)26(21)31)16-35(30(37)43)17-25(38)34-10-8-20(9-11-34)36-12-7-18-15-19(28(40)41)5-6-24(18)33-29(36)42/h2-6,15-16,20H,7-14,17H2,1H3,(H,33,42)(H,40,41)
• InChIKey: PXJIDMRCNLKVBS-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 168.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.12
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetyl]piperidin-4-yl]-2-oxo-4,5-dihydro-1H-1,3-benzodiazepine-7-carboxylic acid?

The IUPAC name of 3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetyl]piperidin-4-yl]-2-oxo-4,5-dihydro-1H-1,3-benzodiazepine-7-carboxylic acid (CID 121446061) is 3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetyl]piperidin-4-yl]-2-oxo-4,5-dihydro-1H-1,3-benzodiazepine-7-carboxylic acid.

What is the SMILES notation for 3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetyl]piperidin-4-yl]-2-oxo-4,5-dihydro-1H-1,3-benzodiazepine-7-carboxylic acid?

The canonical SMILES for 3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetyl]piperidin-4-yl]-2-oxo-4,5-dihydro-1H-1,3-benzodiazepine-7-carboxylic acid is CS(=O)(=O)CCn1c(=O)c(-c2cccc(F)c2Cl)cn(CC(=O)N2CCC(N3CCc4cc(C(=O)O)ccc4NC3=O)CC2)c1=O.

What is the InChIKey of 3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetyl]piperidin-4-yl]-2-oxo-4,5-dihydro-1H-1,3-benzodiazepine-7-carboxylic acid?

The InChIKey is PXJIDMRCNLKVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN5O8S/c1-46(44,45)14-13-37-27(39)22(21-3-2-4-23(32)26(21)31)16-35(30(37)43)17-25(38)34-10-8-20(9-11-34)36-12-7-18-15-19(28(40)41)5-6-24(18)33-29(36)42/h2-6,15-16,20H,7-14,17H2,1H3,(H,33,42)(H,40,41).

What are the key properties of 3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetyl]piperidin-4-yl]-2-oxo-4,5-dihydro-1H-1,3-benzodiazepine-7-carboxylic acid?

3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetyl]piperidin-4-yl]-2-oxo-4,5-dihydro-1H-1,3-benzodiazepine-7-carboxylic acid has a molecular weight of 676.12 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[5-(2-chloro-3-fluorophenyl)-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetyl]piperidin-4-yl]-2-oxo-4,5-dihydro-1H-1,3-benzodiazepine-7-carboxylic acid is sourced from PubChem (CID 121446061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).