dimethyl 2-[(1-cyclopropyl-6-fluoro-3-methoxycarbonyl-8-nitro-4-oxoquinolin-7-yl)amino]pentanedioate

C21H22FN3O9 — CID 23154662

About dimethyl 2-[(1-cyclopropyl-6-fluoro-3-methoxycarbonyl-8-nitro-4-oxoquinolin-7-yl)amino]pentanedioate

dimethyl 2-[(1-cyclopropyl-6-fluoro-3-methoxycarbonyl-8-nitro-4-oxoquinolin-7-yl)amino]pentanedioate (PubChem CID 23154662) has the molecular formula C21H22FN3O9 and a molecular weight of 479.42 g/mol. Its IUPAC name is dimethyl 2-[(1-cyclopropyl-6-fluoro-3-methoxycarbonyl-8-nitro-4-oxoquinolin-7-yl)amino]pentanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[(1-cyclopropyl-6-fluoro-3-methoxycarbonyl-8-nitro-4-oxoquinolin-7-yl)amino]pentanedioate
• PubChem CID: 23154662
• Molecular Formula: C21H22FN3O9
• Molecular Weight: 479.42 g/mol
• Exact Mass: 479.13
• IUPAC Name: dimethyl 2-[(1-cyclopropyl-6-fluoro-3-methoxycarbonyl-8-nitro-4-oxoquinolin-7-yl)amino]pentanedioate
• SMILES: COC(=O)CCC(Nc1c(F)cc2c(=O)c(C(=O)OC)cn(C3CC3)c2c1[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C21H22FN3O9/c1-32-15(26)7-6-14(21(29)34-3)23-16-13(22)8-11-17(18(16)25(30)31)24(10-4-5-10)9-12(19(11)27)20(28)33-2/h8-10,14,23H,4-7H2,1-3H3
• InChIKey: NQUBUHINSHFMDE-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 156.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.42
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1-cyclopropyl-6-fluoro-3-methoxycarbonyl-8-nitro-4-oxoquinolin-7-yl)amino]pentanedioate?

The IUPAC name of dimethyl 2-[(1-cyclopropyl-6-fluoro-3-methoxycarbonyl-8-nitro-4-oxoquinolin-7-yl)amino]pentanedioate (CID 23154662) is dimethyl 2-[(1-cyclopropyl-6-fluoro-3-methoxycarbonyl-8-nitro-4-oxoquinolin-7-yl)amino]pentanedioate.

What is the SMILES notation for dimethyl 2-[(1-cyclopropyl-6-fluoro-3-methoxycarbonyl-8-nitro-4-oxoquinolin-7-yl)amino]pentanedioate?

The canonical SMILES for dimethyl 2-[(1-cyclopropyl-6-fluoro-3-methoxycarbonyl-8-nitro-4-oxoquinolin-7-yl)amino]pentanedioate is COC(=O)CCC(Nc1c(F)cc2c(=O)c(C(=O)OC)cn(C3CC3)c2c1[N+](=O)[O-])C(=O)OC.

What is the InChIKey of dimethyl 2-[(1-cyclopropyl-6-fluoro-3-methoxycarbonyl-8-nitro-4-oxoquinolin-7-yl)amino]pentanedioate?

The InChIKey is NQUBUHINSHFMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O9/c1-32-15(26)7-6-14(21(29)34-3)23-16-13(22)8-11-17(18(16)25(30)31)24(10-4-5-10)9-12(19(11)27)20(28)33-2/h8-10,14,23H,4-7H2,1-3H3.

What are the key properties of dimethyl 2-[(1-cyclopropyl-6-fluoro-3-methoxycarbonyl-8-nitro-4-oxoquinolin-7-yl)amino]pentanedioate?

dimethyl 2-[(1-cyclopropyl-6-fluoro-3-methoxycarbonyl-8-nitro-4-oxoquinolin-7-yl)amino]pentanedioate has a molecular weight of 479.42 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[(1-cyclopropyl-6-fluoro-3-methoxycarbonyl-8-nitro-4-oxoquinolin-7-yl)amino]pentanedioate is sourced from PubChem (CID 23154662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).