5-(2-chloro-3-fluorophenyl)-3-ethyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione

C28H29ClFN5O4 — CID 121446125

About 5-(2-chloro-3-fluorophenyl)-3-ethyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione

5-(2-chloro-3-fluorophenyl)-3-ethyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione (PubChem CID 121446125) has the molecular formula C28H29ClFN5O4 and a molecular weight of 554.02 g/mol. Its IUPAC name is 5-(2-chloro-3-fluorophenyl)-3-ethyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(2-chloro-3-fluorophenyl)-3-ethyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione
• PubChem CID: 121446125
• Molecular Formula: C28H29ClFN5O4
• Molecular Weight: 554.02 g/mol
• Exact Mass: 553.19
• IUPAC Name: 5-(2-chloro-3-fluorophenyl)-3-ethyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione
• SMILES: CCn1c(=O)c(-c2cccc(F)c2Cl)cn(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)c1=O
• InChI: InChI=1S/C28H29ClFN5O4/c1-2-34-26(37)21(20-7-5-8-22(30)25(20)29)16-33(28(34)39)17-24(36)32-13-11-19(12-14-32)35-15-10-18-6-3-4-9-23(18)31-27(35)38/h3-9,16,19H,2,10-15,17H2,1H3,(H,31,38)
• InChIKey: DMVSEFWFGJJOCU-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 96.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.02
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3-fluorophenyl)-3-ethyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione?

The IUPAC name of 5-(2-chloro-3-fluorophenyl)-3-ethyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione (CID 121446125) is 5-(2-chloro-3-fluorophenyl)-3-ethyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione.

What is the SMILES notation for 5-(2-chloro-3-fluorophenyl)-3-ethyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione?

The canonical SMILES for 5-(2-chloro-3-fluorophenyl)-3-ethyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione is CCn1c(=O)c(-c2cccc(F)c2Cl)cn(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)c1=O.

What is the InChIKey of 5-(2-chloro-3-fluorophenyl)-3-ethyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione?

The InChIKey is DMVSEFWFGJJOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O4/c1-2-34-26(37)21(20-7-5-8-22(30)25(20)29)16-33(28(34)39)17-24(36)32-13-11-19(12-14-32)35-15-10-18-6-3-4-9-23(18)31-27(35)38/h3-9,16,19H,2,10-15,17H2,1H3,(H,31,38).

What are the key properties of 5-(2-chloro-3-fluorophenyl)-3-ethyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione?

5-(2-chloro-3-fluorophenyl)-3-ethyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione has a molecular weight of 554.02 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chloro-3-fluorophenyl)-3-ethyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 121446125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).