2-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-8-fluoro-6-(2-methoxyethyl)-4-methyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid

C28H34FNO5S — CID 144931795

IUPAC2-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-8-fluoro-6-(2-methoxyethyl)-4-methyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
SMILESCOCC[C@H]1c2cc(F)ccc2-c2cc(C3=CCC(C)(C)CC3)c(CC(=O)O)c(C)c2N1S(C)(=O)=O
InChIInChI=1S/C28H34FNO5S/c1-17-21(16-26(31)32)22(18-8-11-28(2,3)12-9-18)15-24-20-7-6-19(29)14-23(20)25(10-13-35-4)30(27(17)24)36(5,33)34/h6-8,14-15,25H,9-13,16H2,1-5H3,(H,31,32)/t25-/m0/s1
InChIKeyHCCTUIZZKKJPGS-VWLOTQADSA-N
MW515.65 g/mol
LogP5.88
Rot. Bonds7

About 2-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-8-fluoro-6-(2-methoxyethyl)-4-methyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid

2-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-8-fluoro-6-(2-methoxyethyl)-4-methyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid (PubChem CID 144931795) has the molecular formula C28H34FNO5S and a molecular weight of 515.65 g/mol. Its IUPAC name is 2-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-8-fluoro-6-(2-methoxyethyl)-4-methyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-8-fluoro-6-(2-methoxyethyl)-4-methyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
PubChem CID144931795
Molecular FormulaC28H34FNO5S
Molecular Weight515.65 g/mol
Exact Mass515.21
IUPAC Name2-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-8-fluoro-6-(2-methoxyethyl)-4-methyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
SMILESCOCC[C@H]1c2cc(F)ccc2-c2cc(C3=CCC(C)(C)CC3)c(CC(=O)O)c(C)c2N1S(C)(=O)=O
InChIInChI=1S/C28H34FNO5S/c1-17-21(16-26(31)32)22(18-8-11-28(2,3)12-9-18)15-24-20-7-6-19(29)14-23(20)25(10-13-35-4)30(27(17)24)36(5,33)34/h6-8,14-15,25H,9-13,16H2,1-5H3,(H,31,32)/t25-/m0/s1
InChIKeyHCCTUIZZKKJPGS-VWLOTQADSA-N
XLogP5.88
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-8-fluoro-6-(2-methoxyethyl)-4-methyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid?
The IUPAC name of 2-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-8-fluoro-6-(2-methoxyethyl)-4-methyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid (CID 144931795) is 2-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-8-fluoro-6-(2-methoxyethyl)-4-methyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid.
What is the SMILES notation for 2-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-8-fluoro-6-(2-methoxyethyl)-4-methyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid?
The canonical SMILES for 2-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-8-fluoro-6-(2-methoxyethyl)-4-methyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid is COCC[C@H]1c2cc(F)ccc2-c2cc(C3=CCC(C)(C)CC3)c(CC(=O)O)c(C)c2N1S(C)(=O)=O.
What is the InChIKey of 2-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-8-fluoro-6-(2-methoxyethyl)-4-methyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid?
The InChIKey is HCCTUIZZKKJPGS-VWLOTQADSA-N. The full InChI is InChI=1S/C28H34FNO5S/c1-17-21(16-26(31)32)22(18-8-11-28(2,3)12-9-18)15-24-20-7-6-19(29)14-23(20)25(10-13-35-4)30(27(17)24)36(5,33)34/h6-8,14-15,25H,9-13,16H2,1-5H3,(H,31,32)/t25-/m0/s1.
What are the key properties of 2-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-8-fluoro-6-(2-methoxyethyl)-4-methyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid?
2-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-8-fluoro-6-(2-methoxyethyl)-4-methyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid has a molecular weight of 515.65 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-8-fluoro-6-(2-methoxyethyl)-4-methyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid is sourced from PubChem (CID 144931795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).