(2S)-2-[5-amino-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C27H28FN3O3 — CID 118563158

About (2S)-2-[5-amino-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-amino-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118563158) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is (2S)-2-[5-amino-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-amino-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118563158
• Molecular Formula: C27H28FN3O3
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.21
• IUPAC Name: (2S)-2-[5-amino-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3nc(N)c4cc(F)cnc4c3c2C)cc1
• InChI: InChI=1S/C27H28FN3O3/c1-13-7-9-16(10-8-13)19-14(2)21-22(31-25(29)18-11-17(28)12-30-23(18)21)15(3)20(19)24(26(32)33)34-27(4,5)6/h7-12,24H,1-6H3,(H2,29,31)(H,32,33)/t24-/m0/s1
• InChIKey: BNCMAIBPFXSBNK-DEOSSOPVSA-N
• XLogP: 6.04
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	6.04
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 (2S)-2-[5-amino-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[5-amino-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118563158) is (2S)-2-[5-amino-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

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

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

The InChIKey is BNCMAIBPFXSBNK-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28FN3O3/c1-13-7-9-16(10-8-13)19-14(2)21-22(31-25(29)18-11-17(28)12-30-23(18)21)15(3)20(19)24(26(32)33)34-27(4,5)6/h7-12,24H,1-6H3,(H2,29,31)(H,32,33)/t24-/m0/s1.

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

(2S)-2-[5-amino-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 461.54 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-amino-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118563158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).