3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione

C25H27FN4O7 — CID 145070351

IUPAC3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione
SMILESO=C1CCC(O)(N2C(=O)c3cccc(NCc4cc(CN5CCOCC5)ccc4F)c3C2(O)O)C(=O)N1
InChIInChI=1S/C25H27FN4O7/c26-18-5-4-15(14-29-8-10-37-11-9-29)12-16(18)13-27-19-3-1-2-17-21(19)25(35,36)30(22(17)32)24(34)7-6-20(31)28-23(24)33/h1-5,12,27,34-36H,6-11,13-14H2,(H,28,31,33)
InChIKeyVPWBRVBHKBQTGE-UHFFFAOYSA-N
MW514.51 g/mol
LogP-0.05
Rot. Bonds6

About 3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione

3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione (PubChem CID 145070351) has the molecular formula C25H27FN4O7 and a molecular weight of 514.51 g/mol. Its IUPAC name is 3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione
PubChem CID145070351
Molecular FormulaC25H27FN4O7
Molecular Weight514.51 g/mol
Exact Mass514.19
IUPAC Name3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione
SMILESO=C1CCC(O)(N2C(=O)c3cccc(NCc4cc(CN5CCOCC5)ccc4F)c3C2(O)O)C(=O)N1
InChIInChI=1S/C25H27FN4O7/c26-18-5-4-15(14-29-8-10-37-11-9-29)12-16(18)13-27-19-3-1-2-17-21(19)25(35,36)30(22(17)32)24(34)7-6-20(31)28-23(24)33/h1-5,12,27,34-36H,6-11,13-14H2,(H,28,31,33)
InChIKeyVPWBRVBHKBQTGE-UHFFFAOYSA-N
XLogP-0.05
TPSA151.67 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 5-0.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethane;3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione
CID 145070586
3-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione
CID 145070666
3-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione
CID 142374451
3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]piperidine-2,6-dione
CID 140817465
3,3,4,4,5-pentadeuterio-5-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817837
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
3-[4,5,6-trideuterio-7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817850
N-[2-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]acetyl]-3-phenylpropanamide
CID 166797660
2-[(3R)-2,6-dioxopiperidin-3-yl]-4-[[2-fluoro-4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione
CID 146195578
2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione;hydrochloride
CID 175513193
3-hydroxy-3-[4,5,6-trihydroxy-7-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 145070510
3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]piperidine-2,6-dione
CID 140817779

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione?
The IUPAC name of 3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione (CID 145070351) is 3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione?
The canonical SMILES for 3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione is O=C1CCC(O)(N2C(=O)c3cccc(NCc4cc(CN5CCOCC5)ccc4F)c3C2(O)O)C(=O)N1.
What is the InChIKey of 3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione?
The InChIKey is VPWBRVBHKBQTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O7/c26-18-5-4-15(14-29-8-10-37-11-9-29)12-16(18)13-27-19-3-1-2-17-21(19)25(35,36)30(22(17)32)24(34)7-6-20(31)28-23(24)33/h1-5,12,27,34-36H,6-11,13-14H2,(H,28,31,33).
What are the key properties of 3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione?
3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione has a molecular weight of 514.51 g/mol, XLogP of -0.05, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]-3-hydroxypiperidine-2,6-dione is sourced from PubChem (CID 145070351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).