(2S,3R)-3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid

C56H56F2N2O8 — CID 158908341

About (2S,3R)-3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid (PubChem CID 158908341) has the molecular formula C56H56F2N2O8 and a molecular weight of 923.07 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid
• PubChem CID: 158908341
• Molecular Formula: C56H56F2N2O8
• Molecular Weight: 923.07 g/mol
• Exact Mass: 922.40
• IUPAC Name: (2S,3R)-3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc([C@@H]3Cc4cc([C@H](C5CC5)[C@H](C)C(=O)O)ccc4CO3)c(F)c2)ccn1.COc1cc(-c2ccc([C@H]3Cc4cc([C@H](C5CC5)[C@H](C)C(=O)O)ccc4CO3)c(F)c2)ccn1
• InChI: InChI=1S/2C28H28FNO4/c2*1-16(28(31)32)27(17-3-4-17)20-5-6-21-15-34-25(13-22(21)11-20)23-8-7-18(12-24(23)29)19-9-10-30-26(14-19)33-2/h2*5-12,14,16-17,25,27H,3-4,13,15H2,1-2H3,(H,31,32)/t16-,25+,27-;16-,25-,27-/m00/s1
• InChIKey: JGIFFNLPVOKLFE-NEUNZDCXSA-N
• XLogP: 11.85
• TPSA: 137.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.07
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid?

The IUPAC name of (2S,3R)-3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid (CID 158908341) is (2S,3R)-3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid.

What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid?

The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid is COc1cc(-c2ccc([C@@H]3Cc4cc([C@H](C5CC5)[C@H](C)C(=O)O)ccc4CO3)c(F)c2)ccn1.COc1cc(-c2ccc([C@H]3Cc4cc([C@H](C5CC5)[C@H](C)C(=O)O)ccc4CO3)c(F)c2)ccn1.

What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid?

The InChIKey is JGIFFNLPVOKLFE-NEUNZDCXSA-N. The full InChI is InChI=1S/2C28H28FNO4/c2*1-16(28(31)32)27(17-3-4-17)20-5-6-21-15-34-25(13-22(21)11-20)23-8-7-18(12-24(23)29)19-9-10-30-26(14-19)33-2/h2*5-12,14,16-17,25,27H,3-4,13,15H2,1-2H3,(H,31,32)/t16-,25+,27-;16-,25-,27-/m00/s1.

What are the key properties of (2S,3R)-3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid?

(2S,3R)-3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid has a molecular weight of 923.07 g/mol, XLogP of 11.85, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid is sourced from PubChem (CID 158908341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).