5-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C23H22N4O5 — CID 167725552

IUPAC5-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CNCc4ccc5c(c4)OCCN5)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H22N4O5/c28-20-6-5-18(21(29)26-20)27-22(30)15-3-1-13(9-16(15)23(27)31)11-24-12-14-2-4-17-19(10-14)32-8-7-25-17/h1-4,9-10,18,24-25H,5-8,11-12H2,(H,26,28,29)
InChIKeyVSITUGILJOMYGH-UHFFFAOYSA-N
MW434.45 g/mol
LogP1.18
Rot. Bonds5

About 5-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167725552) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is 5-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167725552
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name5-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CNCc4ccc5c(c4)OCCN5)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H22N4O5/c28-20-6-5-18(21(29)26-20)27-22(30)15-3-1-13(9-16(15)23(27)31)11-24-12-14-2-4-17-19(10-14)32-8-7-25-17/h1-4,9-10,18,24-25H,5-8,11-12H2,(H,26,28,29)
InChIKeyVSITUGILJOMYGH-UHFFFAOYSA-N
XLogP1.18
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738529
5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738128
5-[[(3-aminooxetan-3-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731483
5-[[[(1R,2R)-2-aminocyclobutyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738259
2-(2,6-dioxopiperidin-3-yl)-5-[[[(3R)-pyrrolidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167717864
5-[[[(2R)-2-amino-3-methylbutyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728846
5-[(2,3-dihydro-1H-isoindol-4-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731075
2-(2,6-dioxopiperidin-3-yl)-5-[[2-(4-methylpiperidin-4-yl)ethylamino]methyl]isoindole-1,3-dione
CID 167715625
5-[(7-azaspiro[3.5]nonan-2-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167722203
5-[(2-azabicyclo[2.2.1]heptan-4-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724756
5-[[[2,2-difluoro-3-(methylamino)propyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167718087
5-[[[2-(aminomethyl)-3-hydroxypropyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731493

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167725552) is 5-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CNCc4ccc5c(c4)OCCN5)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is VSITUGILJOMYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5/c28-20-6-5-18(21(29)26-20)27-22(30)15-3-1-13(9-16(15)23(27)31)11-24-12-14-2-4-17-19(10-14)32-8-7-25-17/h1-4,9-10,18,24-25H,5-8,11-12H2,(H,26,28,29).
What are the key properties of 5-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 434.45 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167725552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).