3-[3-oxo-6-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-azepane]-1'-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C27H28N4O5 — CID 167715264

IUPAC3-[3-oxo-6-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-azepane]-1'-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CCCC5(CC4)OC(=O)Nc4ccccc45)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H28N4O5/c32-23-9-8-22(24(33)29-23)31-16-18-14-17(6-7-19(18)25(31)34)15-30-12-3-10-27(11-13-30)20-4-1-2-5-21(20)28-26(35)36-27/h1-2,4-7,14,22H,3,8-13,15-16H2,(H,28,35)(H,29,32,33)
InChIKeyGDJFFIHLSWSWPO-UHFFFAOYSA-N
MW488.54 g/mol
LogP2.89
Rot. Bonds3

About 3-[3-oxo-6-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-azepane]-1'-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-azepane]-1'-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167715264) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is 3-[3-oxo-6-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-azepane]-1'-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-azepane]-1'-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167715264
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name3-[3-oxo-6-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-azepane]-1'-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CCCC5(CC4)OC(=O)Nc4ccccc45)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H28N4O5/c32-23-9-8-22(24(33)29-23)31-16-18-14-17(6-7-19(18)25(31)34)15-30-12-3-10-27(11-13-30)20-4-1-2-5-21(20)28-26(35)36-27/h1-2,4-7,14,22H,3,8-13,15-16H2,(H,28,35)(H,29,32,33)
InChIKeyGDJFFIHLSWSWPO-UHFFFAOYSA-N
XLogP2.89
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[1-(1,3-dihydro-2-benzofuran-5-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577783
(3R)-3-[6-[(4S)-1-benzylazepan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577798
3-[6-[[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716932
3-[6-(3,7-diazatricyclo[3.3.2.01,5]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735016
3-[6-[[4-(3-aminopropyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740272
3-[6-[[4-(methylamino)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734657
3-[6-[(4-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741691
3-[6-[[3-(2-azabicyclo[3.2.0]heptan-1-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725861
3-[6-[[(1S,5R)-1-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732926
3-[6-[[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731318
3-[6-[(5-amino-2-azaspiro[3.4]octan-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724911
3-[6-[[3-(methylaminomethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737664

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-azepane]-1'-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-azepane]-1'-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167715264) is 3-[3-oxo-6-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-azepane]-1'-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-azepane]-1'-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-azepane]-1'-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CN4CCCC5(CC4)OC(=O)Nc4ccccc45)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-azepane]-1'-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GDJFFIHLSWSWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c32-23-9-8-22(24(33)29-23)31-16-18-14-17(6-7-19(18)25(31)34)15-30-12-3-10-27(11-13-30)20-4-1-2-5-21(20)28-26(35)36-27/h1-2,4-7,14,22H,3,8-13,15-16H2,(H,28,35)(H,29,32,33).
What are the key properties of 3-[3-oxo-6-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-azepane]-1'-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-azepane]-1'-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 488.54 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[(2-oxospiro[1H-3,1-benzoxazine-4,4'-azepane]-1'-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167715264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).