4-[4-[(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-6-methoxy-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

C28H26FN5O3 — CID 150403546

About 4-[4-[(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-6-methoxy-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

4-[4-[(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-6-methoxy-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 150403546) has the molecular formula C28H26FN5O3 and a molecular weight of 499.55 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-6-methoxy-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-6-methoxy-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
• PubChem CID: 150403546
• Molecular Formula: C28H26FN5O3
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.20
• IUPAC Name: 4-[4-[(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-6-methoxy-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
• SMILES: COc1ccc2c(n1)c(N1CCN(C(c3ccc(F)cc3)c3ccccc3O)CC1)c(C#N)c(=O)n2C
• InChI: InChI=1S/C28H26FN5O3/c1-32-22-11-12-24(37-2)31-25(22)27(21(17-30)28(32)36)34-15-13-33(14-16-34)26(18-7-9-19(29)10-8-18)20-5-3-4-6-23(20)35/h3-12,26,35H,13-16H2,1-2H3
• InChIKey: HEGRKDFMPDXZOZ-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 94.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-6-methoxy-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The IUPAC name of 4-[4-[(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-6-methoxy-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 150403546) is 4-[4-[(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-6-methoxy-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

What is the SMILES notation for 4-[4-[(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-6-methoxy-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The canonical SMILES for 4-[4-[(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-6-methoxy-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is COc1ccc2c(n1)c(N1CCN(C(c3ccc(F)cc3)c3ccccc3O)CC1)c(C#N)c(=O)n2C.

What is the InChIKey of 4-[4-[(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-6-methoxy-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The InChIKey is HEGRKDFMPDXZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3/c1-32-22-11-12-24(37-2)31-25(22)27(21(17-30)28(32)36)34-15-13-33(14-16-34)26(18-7-9-19(29)10-8-18)20-5-3-4-6-23(20)35/h3-12,26,35H,13-16H2,1-2H3.

What are the key properties of 4-[4-[(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-6-methoxy-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

4-[4-[(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-6-methoxy-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 499.55 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-6-methoxy-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 150403546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).