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

C29H36FNO5S — CID 144931814

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

2-[(6R)-2-(4,4-dimethylcyclohexen-1-yl)-10-fluoro-6-(2-methoxyethyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid (PubChem CID 144931814) has the molecular formula C29H36FNO5S and a molecular weight of 529.67 g/mol. Its IUPAC name is 2-[(6R)-2-(4,4-dimethylcyclohexen-1-yl)-10-fluoro-6-(2-methoxyethyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(6R)-2-(4,4-dimethylcyclohexen-1-yl)-10-fluoro-6-(2-methoxyethyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
• PubChem CID: 144931814
• Molecular Formula: C29H36FNO5S
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.23
• IUPAC Name: 2-[(6R)-2-(4,4-dimethylcyclohexen-1-yl)-10-fluoro-6-(2-methoxyethyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
• SMILES: COCC[C@@H]1c2cccc(F)c2-c2c(C)c(C3=CCC(C)(C)CC3)c(CC(=O)O)c(C)c2N1S(C)(=O)=O
• InChI: InChI=1S/C29H36FNO5S/c1-17-21(16-24(32)33)25(19-10-13-29(3,4)14-11-19)18(2)26-27-20(8-7-9-22(27)30)23(12-15-36-5)31(28(17)26)37(6,34)35/h7-10,23H,11-16H2,1-6H3,(H,32,33)/t23-/m1/s1
• InChIKey: VGDFNLAOHPEVNI-HSZRJFAPSA-N
• XLogP: 6.19
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(6R)-2-(4,4-dimethylcyclohexen-1-yl)-10-fluoro-6-(2-methoxyethyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid (CID 144931814) is 2-[(6R)-2-(4,4-dimethylcyclohexen-1-yl)-10-fluoro-6-(2-methoxyethyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(6R)-2-(4,4-dimethylcyclohexen-1-yl)-10-fluoro-6-(2-methoxyethyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid is COCC[C@@H]1c2cccc(F)c2-c2c(C)c(C3=CCC(C)(C)CC3)c(CC(=O)O)c(C)c2N1S(C)(=O)=O.

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

The InChIKey is VGDFNLAOHPEVNI-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H36FNO5S/c1-17-21(16-24(32)33)25(19-10-13-29(3,4)14-11-19)18(2)26-27-20(8-7-9-22(27)30)23(12-15-36-5)31(28(17)26)37(6,34)35/h7-10,23H,11-16H2,1-6H3,(H,32,33)/t23-/m1/s1.

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

2-[(6R)-2-(4,4-dimethylcyclohexen-1-yl)-10-fluoro-6-(2-methoxyethyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid has a molecular weight of 529.67 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6R)-2-(4,4-dimethylcyclohexen-1-yl)-10-fluoro-6-(2-methoxyethyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid is sourced from PubChem (CID 144931814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).