3-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione

C25H27FN4O5 — CID 145070666

IUPAC3-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione
SMILESO=C1CCC(O)(N2Cc3c(NCc4ccc(CN5CCOCC5)cc4F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C25H27FN4O5/c26-20-12-16(14-29-8-10-35-11-9-29)4-5-17(20)13-27-21-3-1-2-18-19(21)15-30(23(18)32)25(34)7-6-22(31)28-24(25)33/h1-5,12,27,34H,6-11,13-15H2,(H,28,31,33)
InChIKeyVFZJUNQQLWMOSH-UHFFFAOYSA-N
MW482.51 g/mol
LogP1.35
Rot. Bonds6

About 3-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione

3-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione (PubChem CID 145070666) has the molecular formula C25H27FN4O5 and a molecular weight of 482.51 g/mol. Its IUPAC name is 3-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione
PubChem CID145070666
Molecular FormulaC25H27FN4O5
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC Name3-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione
SMILESO=C1CCC(O)(N2Cc3c(NCc4ccc(CN5CCOCC5)cc4F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C25H27FN4O5/c26-20-12-16(14-29-8-10-35-11-9-29)4-5-17(20)13-27-21-3-1-2-18-19(21)15-30(23(18)32)25(34)7-6-22(31)28-24(25)33/h1-5,12,27,34H,6-11,13-15H2,(H,28,31,33)
InChIKeyVFZJUNQQLWMOSH-UHFFFAOYSA-N
XLogP1.35
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione?
The IUPAC name of 3-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione (CID 145070666) is 3-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione?
The canonical SMILES for 3-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione is O=C1CCC(O)(N2Cc3c(NCc4ccc(CN5CCOCC5)cc4F)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione?
The InChIKey is VFZJUNQQLWMOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O5/c26-20-12-16(14-29-8-10-35-11-9-29)4-5-17(20)13-27-21-3-1-2-18-19(21)15-30(23(18)32)25(34)7-6-22(31)28-24(25)33/h1-5,12,27,34H,6-11,13-15H2,(H,28,31,33).
What are the key properties of 3-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione?
3-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione has a molecular weight of 482.51 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione is sourced from PubChem (CID 145070666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).