3-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione;ethane

C29H39FN4O7 — CID 142374556

About 3-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione;ethane

3-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione;ethane (PubChem CID 142374556) has the molecular formula C29H39FN4O7 and a molecular weight of 574.65 g/mol. Its IUPAC name is 3-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione;ethane.

Molecular Properties

• Compound Name: 3-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione;ethane
• PubChem CID: 142374556
• Molecular Formula: C29H39FN4O7
• Molecular Weight: 574.65 g/mol
• Exact Mass: 574.28
• IUPAC Name: 3-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione;ethane
• SMILES: CC.CC.O=C1CCC(O)(N2Cc3c(NCc4ccc(C(O)(O)N5CCOCC5)cc4F)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C25H27FN4O7.2C2H6/c26-19-12-16(25(35,36)29-8-10-37-11-9-29)5-4-15(19)13-27-20-3-1-2-17-18(20)14-30(22(17)32)24(34)7-6-21(31)28-23(24)33;2*1-2/h1-5,12,27,34-36H,6-11,13-14H2,(H,28,31,33);2*1-2H3
• InChIKey: BCBGFJXYVMGRQR-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 151.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.65
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione;ethane?

The IUPAC name of 3-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione;ethane (CID 142374556) is 3-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione;ethane.

What is the SMILES notation for 3-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione;ethane?

The canonical SMILES for 3-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione;ethane is CC.CC.O=C1CCC(O)(N2Cc3c(NCc4ccc(C(O)(O)N5CCOCC5)cc4F)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione;ethane?

The InChIKey is BCBGFJXYVMGRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O7.2C2H6/c26-19-12-16(25(35,36)29-8-10-37-11-9-29)5-4-15(19)13-27-20-3-1-2-17-18(20)14-30(22(17)32)24(34)7-6-21(31)28-23(24)33;2*1-2/h1-5,12,27,34-36H,6-11,13-14H2,(H,28,31,33);2*1-2H3.

What are the key properties of 3-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione;ethane?

3-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione;ethane has a molecular weight of 574.65 g/mol, XLogP of 2.00, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione;ethane is sourced from PubChem (CID 142374556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).