4-[[(1-amino-2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C20H20F2N4O4 — CID 167718189

IUPAC4-[[(1-amino-2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNC1C(F)(F)C12CC(NCc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2
InChIInChI=1S/C20H20F2N4O4/c21-20(22)18(23)19(20)6-10(7-19)24-8-9-2-1-3-11-14(9)17(30)26(16(11)29)12-4-5-13(27)25-15(12)28/h1-3,10,12,18,24H,4-8,23H2,(H,25,27,28)
InChIKeyLVYZLXUVSZTMFH-UHFFFAOYSA-N
MW418.40 g/mol
LogP0.30
Rot. Bonds4

About 4-[[(1-amino-2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[(1-amino-2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167718189) has the molecular formula C20H20F2N4O4 and a molecular weight of 418.40 g/mol. Its IUPAC name is 4-[[(1-amino-2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[(1-amino-2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167718189
Molecular FormulaC20H20F2N4O4
Molecular Weight418.40 g/mol
Exact Mass418.15
IUPAC Name4-[[(1-amino-2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNC1C(F)(F)C12CC(NCc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2
InChIInChI=1S/C20H20F2N4O4/c21-20(22)18(23)19(20)6-10(7-19)24-8-9-2-1-3-11-14(9)17(30)26(16(11)29)12-4-5-13(27)25-15(12)28/h1-3,10,12,18,24H,4-8,23H2,(H,25,27,28)
InChIKeyLVYZLXUVSZTMFH-UHFFFAOYSA-N
XLogP0.30
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(1-amino-2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

4-[[[3-(aminomethyl)-3-fluorocyclobutyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731967
4-[[(2-aminospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167715111
4-[[[(1S,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728512
4-[[[(1R,3R)-3-aminocyclohexyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733853
4-[(5-azaspiro[2.5]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728988
4-[[[(1R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167730533
4-[[(2,2-dimethylpiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733732
4-[(5-azaspiro[3.4]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728604
4-[(azocan-4-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167735849
2-(2,6-dioxopiperidin-3-yl)-4-[[(4-piperazin-1-ylcyclohexyl)amino]methyl]isoindole-1,3-dione
CID 167725912
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811
4-[[(3,3-dimethyl-1,4-oxazepan-6-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167737336

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-amino-2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[(1-amino-2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167718189) is 4-[[(1-amino-2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[(1-amino-2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[(1-amino-2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is NC1C(F)(F)C12CC(NCc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2.
What is the InChIKey of 4-[[(1-amino-2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is LVYZLXUVSZTMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O4/c21-20(22)18(23)19(20)6-10(7-19)24-8-9-2-1-3-11-14(9)17(30)26(16(11)29)12-4-5-13(27)25-15(12)28/h1-3,10,12,18,24H,4-8,23H2,(H,25,27,28).
What are the key properties of 4-[[(1-amino-2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[(1-amino-2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 418.40 g/mol, XLogP of 0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-amino-2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167718189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).