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

C23H22N4O5 — CID 167738529

IUPAC4-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNCc4ccc5c(c4)OCCN5)c3C2=O)C(=O)N1
InChIInChI=1S/C23H22N4O5/c28-19-7-6-17(21(29)26-19)27-22(30)15-3-1-2-14(20(15)23(27)31)12-24-11-13-4-5-16-18(10-13)32-9-8-25-16/h1-5,10,17,24-25H,6-9,11-12H2,(H,26,28,29)
InChIKeyBOTQFQULSONAJS-UHFFFAOYSA-N
MW434.45 g/mol
LogP1.18
Rot. Bonds5

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

4-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167738529) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is 4-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167738529
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name4-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNCc4ccc5c(c4)OCCN5)c3C2=O)C(=O)N1
InChIInChI=1S/C23H22N4O5/c28-19-7-6-17(21(29)26-19)27-22(30)15-3-1-2-14(20(15)23(27)31)12-24-11-13-4-5-16-18(10-13)32-9-8-25-16/h1-5,10,17,24-25H,6-9,11-12H2,(H,26,28,29)
InChIKeyBOTQFQULSONAJS-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

5-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167725552
4-[[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727213
2-(2,6-dioxopiperidin-3-yl)-4-[[[(2R)-pyrrolidin-2-yl]methylamino]methyl]isoindole-1,3-dione
CID 167725576
4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724884
4-[(2,3-dihydro-1H-indol-4-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167725202
2-(2,6-dioxopiperidin-3-yl)-4-[(2-piperidin-2-ylethylamino)methyl]isoindole-1,3-dione
CID 167732427
4-[[3-(2-aminoethoxy)propylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167735926
4-[(2-azaspiro[4.5]decan-8-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167725877
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclopropanecarboxamide
CID 10155135
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811
4-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727973
4-[[(4-cyclobutylpiperidin-4-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167740870

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167738529) is 4-[(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 4-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[(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)c3cccc(CNCc4ccc5c(c4)OCCN5)c3C2=O)C(=O)N1.
What is the InChIKey of 4-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is BOTQFQULSONAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5/c28-19-7-6-17(21(29)26-19)27-22(30)15-3-1-2-14(20(15)23(27)31)12-24-11-13-4-5-16-18(10-13)32-9-8-25-16/h1-5,10,17,24-25H,6-9,11-12H2,(H,26,28,29).
What are the key properties of 4-[(3,4-dihydro-2H-1,4-benzoxazin-7-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[(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 4-[(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 167738529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).