methyl (2S)-2-[2-(3-amino-2-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C30H35FN2O5S — CID 118563241

About methyl (2S)-2-[2-(3-amino-2-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[2-(3-amino-2-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118563241) has the molecular formula C30H35FN2O5S and a molecular weight of 554.68 g/mol. Its IUPAC name is methyl (2S)-2-[2-(3-amino-2-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[2-(3-amino-2-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 118563241
• Molecular Formula: C30H35FN2O5S
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.23
• IUPAC Name: methyl (2S)-2-[2-(3-amino-2-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1-c1cccc(N)c1C)-c1c(F)cccc1CN2S(C)(=O)=O
• InChI: InChI=1S/C30H35FN2O5S/c1-16-20(12-10-14-22(16)32)23-17(2)24-26-19(11-9-13-21(26)31)15-33(39(8,35)36)27(24)18(3)25(23)28(29(34)37-7)38-30(4,5)6/h9-14,28H,15,32H2,1-8H3/t28-/m0/s1
• InChIKey: YSWVHQJDDMLLLW-NDEPHWFRSA-N
• XLogP: 5.98
• TPSA: 98.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-(3-amino-2-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of methyl (2S)-2-[2-(3-amino-2-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118563241) is methyl (2S)-2-[2-(3-amino-2-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for methyl (2S)-2-[2-(3-amino-2-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for methyl (2S)-2-[2-(3-amino-2-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1-c1cccc(N)c1C)-c1c(F)cccc1CN2S(C)(=O)=O.

What is the InChIKey of methyl (2S)-2-[2-(3-amino-2-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is YSWVHQJDDMLLLW-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H35FN2O5S/c1-16-20(12-10-14-22(16)32)23-17(2)24-26-19(11-9-13-21(26)31)15-33(39(8,35)36)27(24)18(3)25(23)28(29(34)37-7)38-30(4,5)6/h9-14,28H,15,32H2,1-8H3/t28-/m0/s1.

What are the key properties of methyl (2S)-2-[2-(3-amino-2-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

methyl (2S)-2-[2-(3-amino-2-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 554.68 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[2-(3-amino-2-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118563241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).