(2S)-1-[(4R)-6-fluoro-3'-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[2,3-dihydrochromene-4,5'-4H-1,2-oxazole]-4'-yl]propan-2-ol

C27H28FN3O4 — CID 59502154

About (2S)-1-[(4R)-6-fluoro-3'-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[2,3-dihydrochromene-4,5'-4H-1,2-oxazole]-4'-yl]propan-2-ol

(2S)-1-[(4R)-6-fluoro-3'-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[2,3-dihydrochromene-4,5'-4H-1,2-oxazole]-4'-yl]propan-2-ol (PubChem CID 59502154) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is (2S)-1-[(4R)-6-fluoro-3'-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[2,3-dihydrochromene-4,5'-4H-1,2-oxazole]-4'-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[(4R)-6-fluoro-3'-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[2,3-dihydrochromene-4,5'-4H-1,2-oxazole]-4'-yl]propan-2-ol
• PubChem CID: 59502154
• Molecular Formula: C27H28FN3O4
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.21
• IUPAC Name: (2S)-1-[(4R)-6-fluoro-3'-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[2,3-dihydrochromene-4,5'-4H-1,2-oxazole]-4'-yl]propan-2-ol
• SMILES: COc1cc(/C=C/C2=NO[C@]3(CCOc4ccc(F)cc43)C2C[C@H](C)O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H28FN3O4/c1-17-15-31(16-29-17)24-8-5-19(13-26(24)33-3)4-7-23-21(12-18(2)32)27(35-30-23)10-11-34-25-9-6-20(28)14-22(25)27/h4-9,13-16,18,21,32H,10-12H2,1-3H3/b7-4+/t18-,21?,27+/m0/s1
• InChIKey: GCXDDQLUBHNVQB-ICXMHLKDSA-N
• XLogP: 4.79
• TPSA: 78.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4R)-6-fluoro-3'-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[2,3-dihydrochromene-4,5'-4H-1,2-oxazole]-4'-yl]propan-2-ol?

The IUPAC name of (2S)-1-[(4R)-6-fluoro-3'-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[2,3-dihydrochromene-4,5'-4H-1,2-oxazole]-4'-yl]propan-2-ol (CID 59502154) is (2S)-1-[(4R)-6-fluoro-3'-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[2,3-dihydrochromene-4,5'-4H-1,2-oxazole]-4'-yl]propan-2-ol.

What is the SMILES notation for (2S)-1-[(4R)-6-fluoro-3'-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[2,3-dihydrochromene-4,5'-4H-1,2-oxazole]-4'-yl]propan-2-ol?

The canonical SMILES for (2S)-1-[(4R)-6-fluoro-3'-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[2,3-dihydrochromene-4,5'-4H-1,2-oxazole]-4'-yl]propan-2-ol is COc1cc(/C=C/C2=NO[C@]3(CCOc4ccc(F)cc43)C2C[C@H](C)O)ccc1-n1cnc(C)c1.

What is the InChIKey of (2S)-1-[(4R)-6-fluoro-3'-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[2,3-dihydrochromene-4,5'-4H-1,2-oxazole]-4'-yl]propan-2-ol?

The InChIKey is GCXDDQLUBHNVQB-ICXMHLKDSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-17-15-31(16-29-17)24-8-5-19(13-26(24)33-3)4-7-23-21(12-18(2)32)27(35-30-23)10-11-34-25-9-6-20(28)14-22(25)27/h4-9,13-16,18,21,32H,10-12H2,1-3H3/b7-4+/t18-,21?,27+/m0/s1.

What are the key properties of (2S)-1-[(4R)-6-fluoro-3'-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[2,3-dihydrochromene-4,5'-4H-1,2-oxazole]-4'-yl]propan-2-ol?

(2S)-1-[(4R)-6-fluoro-3'-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[2,3-dihydrochromene-4,5'-4H-1,2-oxazole]-4'-yl]propan-2-ol has a molecular weight of 477.54 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(4R)-6-fluoro-3'-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]spiro[2,3-dihydrochromene-4,5'-4H-1,2-oxazole]-4'-yl]propan-2-ol is sourced from PubChem (CID 59502154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).