ethyl 7-amino-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-methoxy-8-methyl-4-oxoquinoline-3-carboxylate

C25H27F2N3O6 — CID 23284680

About ethyl 7-amino-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-methoxy-8-methyl-4-oxoquinoline-3-carboxylate

ethyl 7-amino-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-methoxy-8-methyl-4-oxoquinoline-3-carboxylate (PubChem CID 23284680) has the molecular formula C25H27F2N3O6 and a molecular weight of 503.50 g/mol. Its IUPAC name is ethyl 7-amino-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-methoxy-8-methyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-amino-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-methoxy-8-methyl-4-oxoquinoline-3-carboxylate
• PubChem CID: 23284680
• Molecular Formula: C25H27F2N3O6
• Molecular Weight: 503.50 g/mol
• Exact Mass: 503.19
• IUPAC Name: ethyl 7-amino-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-methoxy-8-methyl-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn(-c2cc(NC(=O)OC(C)(C)C)c(F)cc2F)c2c(C)c(N)c(OC)cc2c1=O
• InChI: InChI=1S/C25H27F2N3O6/c1-7-35-23(32)14-11-30(21-12(2)20(28)19(34-6)8-13(21)22(14)31)18-10-17(15(26)9-16(18)27)29-24(33)36-25(3,4)5/h8-11H,7,28H2,1-6H3,(H,29,33)
• InChIKey: XMJXJQAJUAYMBZ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.50
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 7-amino-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-methoxy-8-methyl-4-oxoquinoline-3-carboxylate?

The IUPAC name of ethyl 7-amino-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-methoxy-8-methyl-4-oxoquinoline-3-carboxylate (CID 23284680) is ethyl 7-amino-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-methoxy-8-methyl-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for ethyl 7-amino-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-methoxy-8-methyl-4-oxoquinoline-3-carboxylate?

The canonical SMILES for ethyl 7-amino-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-methoxy-8-methyl-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2cc(NC(=O)OC(C)(C)C)c(F)cc2F)c2c(C)c(N)c(OC)cc2c1=O.

What is the InChIKey of ethyl 7-amino-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-methoxy-8-methyl-4-oxoquinoline-3-carboxylate?

The InChIKey is XMJXJQAJUAYMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O6/c1-7-35-23(32)14-11-30(21-12(2)20(28)19(34-6)8-13(21)22(14)31)18-10-17(15(26)9-16(18)27)29-24(33)36-25(3,4)5/h8-11H,7,28H2,1-6H3,(H,29,33).

What are the key properties of ethyl 7-amino-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-methoxy-8-methyl-4-oxoquinoline-3-carboxylate?

ethyl 7-amino-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-methoxy-8-methyl-4-oxoquinoline-3-carboxylate has a molecular weight of 503.50 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-amino-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-methoxy-8-methyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 23284680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).