2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-hydroxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]acetic acid

C28H27ClFN5O7 — CID 121446114

About 2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-hydroxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]acetic acid

2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-hydroxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]acetic acid (PubChem CID 121446114) has the molecular formula C28H27ClFN5O7 and a molecular weight of 600.00 g/mol. Its IUPAC name is 2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-hydroxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-hydroxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]acetic acid
• PubChem CID: 121446114
• Molecular Formula: C28H27ClFN5O7
• Molecular Weight: 600.00 g/mol
• Exact Mass: 599.16
• IUPAC Name: 2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-hydroxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]acetic acid
• SMILES: O=C(O)Cn1c(=O)c(-c2cccc(F)c2Cl)cn(CC(=O)N2CCC(N3CCc4cc(O)ccc4NC3=O)CC2)c1=O
• InChI: InChI=1S/C28H27ClFN5O7/c29-25-19(2-1-3-21(25)30)20-13-33(28(42)35(26(20)40)15-24(38)39)14-23(37)32-9-7-17(8-10-32)34-11-6-16-12-18(36)4-5-22(16)31-27(34)41/h1-5,12-13,17,36H,6-11,14-15H2,(H,31,41)(H,38,39)
• InChIKey: OHAUKJBEGJSPOQ-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 154.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.00
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-hydroxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]acetic acid?

The IUPAC name of 2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-hydroxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]acetic acid (CID 121446114) is 2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-hydroxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]acetic acid.

What is the SMILES notation for 2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-hydroxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]acetic acid?

The canonical SMILES for 2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-hydroxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]acetic acid is O=C(O)Cn1c(=O)c(-c2cccc(F)c2Cl)cn(CC(=O)N2CCC(N3CCc4cc(O)ccc4NC3=O)CC2)c1=O.

What is the InChIKey of 2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-hydroxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]acetic acid?

The InChIKey is OHAUKJBEGJSPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O7/c29-25-19(2-1-3-21(25)30)20-13-33(28(42)35(26(20)40)15-24(38)39)14-23(37)32-9-7-17(8-10-32)34-11-6-16-12-18(36)4-5-22(16)31-27(34)41/h1-5,12-13,17,36H,6-11,14-15H2,(H,31,41)(H,38,39).

What are the key properties of 2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-hydroxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]acetic acid?

2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-hydroxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]acetic acid has a molecular weight of 600.00 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2-chloro-3-fluorophenyl)-3-[2-[4-(7-hydroxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-2,6-dioxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 121446114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).