8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridine-5-carboxylic acid

C28H27FN2O5 — CID 118563107

About 8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridine-5-carboxylic acid

8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridine-5-carboxylic acid (PubChem CID 118563107) has the molecular formula C28H27FN2O5 and a molecular weight of 490.53 g/mol. Its IUPAC name is 8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridine-5-carboxylic acid
• PubChem CID: 118563107
• Molecular Formula: C28H27FN2O5
• Molecular Weight: 490.53 g/mol
• Exact Mass: 490.19
• IUPAC Name: 8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridine-5-carboxylic acid
• SMILES: Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3nc(C(=O)O)c4cc(F)cnc4c3c2C)cc1
• InChI: InChI=1S/C28H27FN2O5/c1-13-7-9-16(10-8-13)19-14(2)21-22(15(3)20(19)25(27(34)35)36-28(4,5)6)31-24(26(32)33)18-11-17(29)12-30-23(18)21/h7-12,25H,1-6H3,(H,32,33)(H,34,35)/t25-/m0/s1
• InChIKey: YIAIZZLBSJEKDP-VWLOTQADSA-N
• XLogP: 6.15
• TPSA: 109.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.53
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridine-5-carboxylic acid?

The IUPAC name of 8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridine-5-carboxylic acid (CID 118563107) is 8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridine-5-carboxylic acid.

What is the SMILES notation for 8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridine-5-carboxylic acid?

The canonical SMILES for 8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridine-5-carboxylic acid is Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3nc(C(=O)O)c4cc(F)cnc4c3c2C)cc1.

What is the InChIKey of 8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridine-5-carboxylic acid?

The InChIKey is YIAIZZLBSJEKDP-VWLOTQADSA-N. The full InChI is InChI=1S/C28H27FN2O5/c1-13-7-9-16(10-8-13)19-14(2)21-22(15(3)20(19)25(27(34)35)36-28(4,5)6)31-24(26(32)33)18-11-17(29)12-30-23(18)21/h7-12,25H,1-6H3,(H,32,33)(H,34,35)/t25-/m0/s1.

What are the key properties of 8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridine-5-carboxylic acid?

8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridine-5-carboxylic acid has a molecular weight of 490.53 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridine-5-carboxylic acid is sourced from PubChem (CID 118563107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).