7-O-benzyl 6-O-ethyl 2-chloro-3-fluoro-4-[(4-methoxyphenyl)methylamino]-9,9-dimethyl-5-oxo-8H-imidazo[1,2-a][1,8]naphthyridine-6,7-dicarboxylate

C31H30ClFN4O6 — CID 90064514

About 7-O-benzyl 6-O-ethyl 2-chloro-3-fluoro-4-[(4-methoxyphenyl)methylamino]-9,9-dimethyl-5-oxo-8H-imidazo[1,2-a][1,8]naphthyridine-6,7-dicarboxylate

7-O-benzyl 6-O-ethyl 2-chloro-3-fluoro-4-[(4-methoxyphenyl)methylamino]-9,9-dimethyl-5-oxo-8H-imidazo[1,2-a][1,8]naphthyridine-6,7-dicarboxylate (PubChem CID 90064514) has the molecular formula C31H30ClFN4O6 and a molecular weight of 609.05 g/mol. Its IUPAC name is 7-O-benzyl 6-O-ethyl 2-chloro-3-fluoro-4-[(4-methoxyphenyl)methylamino]-9,9-dimethyl-5-oxo-8H-imidazo[1,2-a][1,8]naphthyridine-6,7-dicarboxylate.

Molecular Properties

• Compound Name: 7-O-benzyl 6-O-ethyl 2-chloro-3-fluoro-4-[(4-methoxyphenyl)methylamino]-9,9-dimethyl-5-oxo-8H-imidazo[1,2-a][1,8]naphthyridine-6,7-dicarboxylate
• PubChem CID: 90064514
• Molecular Formula: C31H30ClFN4O6
• Molecular Weight: 609.05 g/mol
• Exact Mass: 608.18
• IUPAC Name: 7-O-benzyl 6-O-ethyl 2-chloro-3-fluoro-4-[(4-methoxyphenyl)methylamino]-9,9-dimethyl-5-oxo-8H-imidazo[1,2-a][1,8]naphthyridine-6,7-dicarboxylate
• SMILES: CCOC(=O)c1c2n(c3nc(Cl)c(F)c(NCc4ccc(OC)cc4)c3c1=O)C(C)(C)CN2C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H30ClFN4O6/c1-5-42-29(39)22-25(38)21-24(34-15-18-11-13-20(41-4)14-12-18)23(33)26(32)35-27(21)37-28(22)36(17-31(37,2)3)30(40)43-16-19-9-7-6-8-10-19/h6-14H,5,15-17H2,1-4H3,(H,34,35)
• InChIKey: IMMQEYFYBYCBIC-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 111.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.05
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-O-benzyl 6-O-ethyl 2-chloro-3-fluoro-4-[(4-methoxyphenyl)methylamino]-9,9-dimethyl-5-oxo-8H-imidazo[1,2-a][1,8]naphthyridine-6,7-dicarboxylate?

The IUPAC name of 7-O-benzyl 6-O-ethyl 2-chloro-3-fluoro-4-[(4-methoxyphenyl)methylamino]-9,9-dimethyl-5-oxo-8H-imidazo[1,2-a][1,8]naphthyridine-6,7-dicarboxylate (CID 90064514) is 7-O-benzyl 6-O-ethyl 2-chloro-3-fluoro-4-[(4-methoxyphenyl)methylamino]-9,9-dimethyl-5-oxo-8H-imidazo[1,2-a][1,8]naphthyridine-6,7-dicarboxylate.

What is the SMILES notation for 7-O-benzyl 6-O-ethyl 2-chloro-3-fluoro-4-[(4-methoxyphenyl)methylamino]-9,9-dimethyl-5-oxo-8H-imidazo[1,2-a][1,8]naphthyridine-6,7-dicarboxylate?

The canonical SMILES for 7-O-benzyl 6-O-ethyl 2-chloro-3-fluoro-4-[(4-methoxyphenyl)methylamino]-9,9-dimethyl-5-oxo-8H-imidazo[1,2-a][1,8]naphthyridine-6,7-dicarboxylate is CCOC(=O)c1c2n(c3nc(Cl)c(F)c(NCc4ccc(OC)cc4)c3c1=O)C(C)(C)CN2C(=O)OCc1ccccc1.

What is the InChIKey of 7-O-benzyl 6-O-ethyl 2-chloro-3-fluoro-4-[(4-methoxyphenyl)methylamino]-9,9-dimethyl-5-oxo-8H-imidazo[1,2-a][1,8]naphthyridine-6,7-dicarboxylate?

The InChIKey is IMMQEYFYBYCBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN4O6/c1-5-42-29(39)22-25(38)21-24(34-15-18-11-13-20(41-4)14-12-18)23(33)26(32)35-27(21)37-28(22)36(17-31(37,2)3)30(40)43-16-19-9-7-6-8-10-19/h6-14H,5,15-17H2,1-4H3,(H,34,35).

What are the key properties of 7-O-benzyl 6-O-ethyl 2-chloro-3-fluoro-4-[(4-methoxyphenyl)methylamino]-9,9-dimethyl-5-oxo-8H-imidazo[1,2-a][1,8]naphthyridine-6,7-dicarboxylate?

7-O-benzyl 6-O-ethyl 2-chloro-3-fluoro-4-[(4-methoxyphenyl)methylamino]-9,9-dimethyl-5-oxo-8H-imidazo[1,2-a][1,8]naphthyridine-6,7-dicarboxylate has a molecular weight of 609.05 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-O-benzyl 6-O-ethyl 2-chloro-3-fluoro-4-[(4-methoxyphenyl)methylamino]-9,9-dimethyl-5-oxo-8H-imidazo[1,2-a][1,8]naphthyridine-6,7-dicarboxylate is sourced from PubChem (CID 90064514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).