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

C23H22N4O5 — CID 167727213

IUPAC4-[[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNCc1ccc2c(c1)OCCN2Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C23H22N4O5/c24-11-13-4-5-16-18(10-13)32-9-8-26(16)12-14-2-1-3-15-20(14)23(31)27(22(15)30)17-6-7-19(28)25-21(17)29/h1-5,10,17H,6-9,11-12,24H2,(H,25,28,29)
InChIKeyYUODYLWETHFBIY-UHFFFAOYSA-N
MW434.45 g/mol
LogP0.95
Rot. Bonds4

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

4-[[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167727213) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is 4-[[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167727213
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name4-[[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNCc1ccc2c(c1)OCCN2Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C23H22N4O5/c24-11-13-4-5-16-18(10-13)32-9-8-26(16)12-14-2-1-3-15-20(14)23(31)27(22(15)30)17-6-7-19(28)25-21(17)29/h1-5,10,17H,6-9,11-12,24H2,(H,25,28,29)
InChIKeyYUODYLWETHFBIY-UHFFFAOYSA-N
XLogP0.95
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 50.95
H-Bond Donors ≤ 52
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
4-[(4-aminopiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727971
4-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716654
4-[[4-(2-aminoethyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167737085
4-[[3-(2-aminoethyl)-3-hydroxyazetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167720275
4-[[2-(aminomethyl)-3,3-dimethylpyrrolidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167720175
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811
3-[7-[[6-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719835
4-[[5-(aminomethyl)-6-azaspiro[3.4]octan-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724156
4-[[4-amino-4-(difluoromethyl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716787
4-[(3-amino-3-methylazetidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167742001
4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724884

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167727213) is 4-[[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is NCc1ccc2c(c1)OCCN2Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 4-[[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is YUODYLWETHFBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5/c24-11-13-4-5-16-18(10-13)32-9-8-26(16)12-14-2-1-3-15-20(14)23(31)27(22(15)30)17-6-7-19(28)25-21(17)29/h1-5,10,17H,6-9,11-12,24H2,(H,25,28,29).
What are the key properties of 4-[[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 434.45 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167727213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).