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

C20H20FN3O9 — CID 23154660

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

dimethyl 2-[(1-cyclopropyl-6-fluoro-3-methoxycarbonyl-8-nitro-4-oxoquinolin-7-yl)amino]butanedioate (PubChem CID 23154660) has the molecular formula C20H20FN3O9 and a molecular weight of 465.39 g/mol. Its IUPAC name is dimethyl 2-[(1-cyclopropyl-6-fluoro-3-methoxycarbonyl-8-nitro-4-oxoquinolin-7-yl)amino]butanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[(1-cyclopropyl-6-fluoro-3-methoxycarbonyl-8-nitro-4-oxoquinolin-7-yl)amino]butanedioate
• PubChem CID: 23154660
• Molecular Formula: C20H20FN3O9
• Molecular Weight: 465.39 g/mol
• Exact Mass: 465.12
• IUPAC Name: dimethyl 2-[(1-cyclopropyl-6-fluoro-3-methoxycarbonyl-8-nitro-4-oxoquinolin-7-yl)amino]butanedioate
• SMILES: COC(=O)CC(Nc1c(F)cc2c(=O)c(C(=O)OC)cn(C3CC3)c2c1[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C20H20FN3O9/c1-31-14(25)7-13(20(28)33-3)22-15-12(21)6-10-16(17(15)24(29)30)23(9-4-5-9)8-11(18(10)26)19(27)32-2/h6,8-9,13,22H,4-5,7H2,1-3H3
• InChIKey: RBQAOVASPXWIHU-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 156.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.39
LogP ≤ 5	1.69
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]butanedioate?

The IUPAC name of dimethyl 2-[(1-cyclopropyl-6-fluoro-3-methoxycarbonyl-8-nitro-4-oxoquinolin-7-yl)amino]butanedioate (CID 23154660) is dimethyl 2-[(1-cyclopropyl-6-fluoro-3-methoxycarbonyl-8-nitro-4-oxoquinolin-7-yl)amino]butanedioate.

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

The canonical SMILES for dimethyl 2-[(1-cyclopropyl-6-fluoro-3-methoxycarbonyl-8-nitro-4-oxoquinolin-7-yl)amino]butanedioate is COC(=O)CC(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]butanedioate?

The InChIKey is RBQAOVASPXWIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O9/c1-31-14(25)7-13(20(28)33-3)22-15-12(21)6-10-16(17(15)24(29)30)23(9-4-5-9)8-11(18(10)26)19(27)32-2/h6,8-9,13,22H,4-5,7H2,1-3H3.

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

dimethyl 2-[(1-cyclopropyl-6-fluoro-3-methoxycarbonyl-8-nitro-4-oxoquinolin-7-yl)amino]butanedioate has a molecular weight of 465.39 g/mol, XLogP of 1.69, 8 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]butanedioate is sourced from PubChem (CID 23154660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).