8-[4-[(R)-(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile

C28H25FN6O4 — CID 171034201

About 8-[4-[(R)-(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[4-[(R)-(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 171034201) has the molecular formula C28H25FN6O4 and a molecular weight of 528.54 g/mol. Its IUPAC name is 8-[4-[(R)-(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 8-[4-[(R)-(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile
• PubChem CID: 171034201
• Molecular Formula: C28H25FN6O4
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.19
• IUPAC Name: 8-[4-[(R)-(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile
• SMILES: COc1ccccc1[C@@H](c1ccc(F)cc1)N1CCN(c2c([N+](=O)[O-])c(=O)n(C)c3ccc(C#N)nc23)CC1
• InChI: InChI=1S/C28H25FN6O4/c1-32-22-12-11-20(17-30)31-24(22)26(27(28(32)36)35(37)38)34-15-13-33(14-16-34)25(18-7-9-19(29)10-8-18)21-5-3-4-6-23(21)39-2/h3-12,25H,13-16H2,1-2H3/t25-/m1/s1
• InChIKey: JHJVIENPHNMFNQ-RUZDIDTESA-N
• XLogP: 3.77
• TPSA: 117.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 8-[4-[(R)-(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile?

The IUPAC name of 8-[4-[(R)-(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 171034201) is 8-[4-[(R)-(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile.

What is the SMILES notation for 8-[4-[(R)-(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile?

The canonical SMILES for 8-[4-[(R)-(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile is COc1ccccc1[C@@H](c1ccc(F)cc1)N1CCN(c2c([N+](=O)[O-])c(=O)n(C)c3ccc(C#N)nc23)CC1.

What is the InChIKey of 8-[4-[(R)-(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile?

The InChIKey is JHJVIENPHNMFNQ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H25FN6O4/c1-32-22-12-11-20(17-30)31-24(22)26(27(28(32)36)35(37)38)34-15-13-33(14-16-34)25(18-7-9-19(29)10-8-18)21-5-3-4-6-23(21)39-2/h3-12,25H,13-16H2,1-2H3/t25-/m1/s1.

What are the key properties of 8-[4-[(R)-(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile?

8-[4-[(R)-(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 528.54 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[(R)-(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 171034201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).