3-[7-[4-(1-adamantylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H35FN4O3 — CID 169310281

IUPAC3-[7-[4-(1-adamantylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(cc(F)cc3N3CCN(CC45CC6CC(CC(C6)C4)C5)CC3)C2=O)C(=O)N1
InChIInChI=1S/C28H35FN4O3/c29-20-10-21-22(15-33(27(21)36)23-1-2-25(34)30-26(23)35)24(11-20)32-5-3-31(4-6-32)16-28-12-17-7-18(13-28)9-19(8-17)14-28/h10-11,17-19,23H,1-9,12-16H2,(H,30,34,35)
InChIKeyWEGFBDMDVXXBMJ-UHFFFAOYSA-N
MW494.61 g/mol
LogP2.93
Rot. Bonds4

About 3-[7-[4-(1-adamantylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-(1-adamantylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310281) has the molecular formula C28H35FN4O3 and a molecular weight of 494.61 g/mol. Its IUPAC name is 3-[7-[4-(1-adamantylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[4-(1-adamantylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169310281
Molecular FormulaC28H35FN4O3
Molecular Weight494.61 g/mol
Exact Mass494.27
IUPAC Name3-[7-[4-(1-adamantylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(cc(F)cc3N3CCN(CC45CC6CC(CC(C6)C4)C5)CC3)C2=O)C(=O)N1
InChIInChI=1S/C28H35FN4O3/c29-20-10-21-22(15-33(27(21)36)23-1-2-25(34)30-26(23)35)24(11-20)32-5-3-31(4-6-32)16-28-12-17-7-18(13-28)9-19(8-17)14-28/h10-11,17-19,23H,1-9,12-16H2,(H,30,34,35)
InChIKeyWEGFBDMDVXXBMJ-UHFFFAOYSA-N
XLogP2.93
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-fluoro-7-(4-methylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162766845
3-[5-fluoro-3-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311366
3-[7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841543
3-[7-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311669
3-[5-fluoro-7-[4-[(2-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309679
3-[5-fluoro-3-oxo-7-[4-(pyridine-4-carbonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311120
3-[5-fluoro-7-[4-[(4-fluoro-1-benzofuran-7-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310048
3-[7-[4-[(3-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309682
3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]benzamide
CID 169311524
3-[5-fluoro-3-oxo-7-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309837
3-[7-[4-(1-benzofuran-5-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310079
3-[7-[4-[[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310633

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-(1-adamantylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[4-(1-adamantylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310281) is 3-[7-[4-(1-adamantylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[4-(1-adamantylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[4-(1-adamantylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(cc(F)cc3N3CCN(CC45CC6CC(CC(C6)C4)C5)CC3)C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[4-(1-adamantylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WEGFBDMDVXXBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O3/c29-20-10-21-22(15-33(27(21)36)23-1-2-25(34)30-26(23)35)24(11-20)32-5-3-31(4-6-32)16-28-12-17-7-18(13-28)9-19(8-17)14-28/h10-11,17-19,23H,1-9,12-16H2,(H,30,34,35).
What are the key properties of 3-[7-[4-(1-adamantylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[4-(1-adamantylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 494.61 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-(1-adamantylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).