[5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid

C28H30FN3O5 — CID 118278262

About [5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid

[5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid (PubChem CID 118278262) has the molecular formula C28H30FN3O5 and a molecular weight of 507.56 g/mol. Its IUPAC name is [5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid
• PubChem CID: 118278262
• Molecular Formula: C28H30FN3O5
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.22
• IUPAC Name: [5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid
• SMILES: COc1ccc(Cn2c(=O)c3c(C)nccc3c3ccc(OCC(C)CC(C)NC(=O)O)c(F)c32)cc1
• InChI: InChI=1S/C28H30FN3O5/c1-16(13-17(2)31-28(34)35)15-37-23-10-9-22-21-11-12-30-18(3)24(21)27(33)32(26(22)25(23)29)14-19-5-7-20(36-4)8-6-19/h5-12,16-17,31H,13-15H2,1-4H3,(H,34,35)
• InChIKey: NHTJBGSKJRSXAK-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid?

The IUPAC name of [5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid (CID 118278262) is [5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid.

What is the SMILES notation for [5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid?

The canonical SMILES for [5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid is COc1ccc(Cn2c(=O)c3c(C)nccc3c3ccc(OCC(C)CC(C)NC(=O)O)c(F)c32)cc1.

What is the InChIKey of [5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid?

The InChIKey is NHTJBGSKJRSXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O5/c1-16(13-17(2)31-28(34)35)15-37-23-10-9-22-21-11-12-30-18(3)24(21)27(33)32(26(22)25(23)29)14-19-5-7-20(36-4)8-6-19/h5-12,16-17,31H,13-15H2,1-4H3,(H,34,35).

What are the key properties of [5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid?

[5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid has a molecular weight of 507.56 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid is sourced from PubChem (CID 118278262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).