ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione

C27H32FN3O12 — CID 142374361

About ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione

ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione (PubChem CID 142374361) has the molecular formula C27H32FN3O12 and a molecular weight of 609.56 g/mol. Its IUPAC name is ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione.

Molecular Properties

• Compound Name: ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione
• PubChem CID: 142374361
• Molecular Formula: C27H32FN3O12
• Molecular Weight: 609.56 g/mol
• Exact Mass: 609.20
• IUPAC Name: ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione
• SMILES: CC.O=C1NC(=O)C(O)(O)C(O)(O)C1N1Cc2c(OCc3ccc(CN4CCOCC4)cc3F)c(O)c(O)c(O)c2C1=O
• InChI: InChI=1S/C25H26FN3O12.C2H6/c26-14-7-11(8-28-3-5-40-6-4-28)1-2-12(14)10-41-19-13-9-29(22(34)15(13)16(30)17(31)18(19)32)20-21(33)27-23(35)25(38,39)24(20,36)37;1-2/h1-2,7,20,30-32,36-39H,3-6,8-10H2,(H,27,33,35);1-2H3
• InChIKey: BBBUZJCZQOQBMV-UHFFFAOYSA-N
• XLogP: -1.28
• TPSA: 229.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.56
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione?

The IUPAC name of ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione (CID 142374361) is ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione.

What is the SMILES notation for ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione?

The canonical SMILES for ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione is CC.O=C1NC(=O)C(O)(O)C(O)(O)C1N1Cc2c(OCc3ccc(CN4CCOCC4)cc3F)c(O)c(O)c(O)c2C1=O.

What is the InChIKey of ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione?

The InChIKey is BBBUZJCZQOQBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O12.C2H6/c26-14-7-11(8-28-3-5-40-6-4-28)1-2-12(14)10-41-19-13-9-29(22(34)15(13)16(30)17(31)18(19)32)20-21(33)27-23(35)25(38,39)24(20,36)37;1-2/h1-2,7,20,30-32,36-39H,3-6,8-10H2,(H,27,33,35);1-2H3.

What are the key properties of ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione?

ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione has a molecular weight of 609.56 g/mol, XLogP of -1.28, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione is sourced from PubChem (CID 142374361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).