(2S)-2-[2-(4,4-dimethylcyclohexen-1-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C30H38FNO5S — CID 118563215

About (2S)-2-[2-(4,4-dimethylcyclohexen-1-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-(4,4-dimethylcyclohexen-1-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118563215) has the molecular formula C30H38FNO5S and a molecular weight of 543.70 g/mol. Its IUPAC name is (2S)-2-[2-(4,4-dimethylcyclohexen-1-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-(4,4-dimethylcyclohexen-1-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118563215
• Molecular Formula: C30H38FNO5S
• Molecular Weight: 543.70 g/mol
• Exact Mass: 543.25
• IUPAC Name: (2S)-2-[2-(4,4-dimethylcyclohexen-1-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1c(C2=CCC(C)(C)CC2)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1-c1c(F)cccc1CN2S(C)(=O)=O
• InChI: InChI=1S/C30H38FNO5S/c1-17-22(19-12-14-30(6,7)15-13-19)24(27(28(33)34)37-29(3,4)5)18(2)26-23(17)25-20(10-9-11-21(25)31)16-32(26)38(8,35)36/h9-12,27H,13-16H2,1-8H3,(H,33,34)/t27-/m0/s1
• InChIKey: RZAMLSJYMFYQNC-MHZLTWQESA-N
• XLogP: 6.92
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.70
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[2-(4,4-dimethylcyclohexen-1-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118563215) is (2S)-2-[2-(4,4-dimethylcyclohexen-1-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[2-(4,4-dimethylcyclohexen-1-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(C2=CCC(C)(C)CC2)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1-c1c(F)cccc1CN2S(C)(=O)=O.

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

The InChIKey is RZAMLSJYMFYQNC-MHZLTWQESA-N. The full InChI is InChI=1S/C30H38FNO5S/c1-17-22(19-12-14-30(6,7)15-13-19)24(27(28(33)34)37-29(3,4)5)18(2)26-23(17)25-20(10-9-11-21(25)31)16-32(26)38(8,35)36/h9-12,27H,13-16H2,1-8H3,(H,33,34)/t27-/m0/s1.

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

(2S)-2-[2-(4,4-dimethylcyclohexen-1-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 543.70 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(4,4-dimethylcyclohexen-1-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118563215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).