(3aS,7aS)-2-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C19H22N2O4 — CID 92825827

IUPAC(3aS,7aS)-2-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@@H]2C(=O)N1CCC(=O)N1CCOc2ccccc21
InChIInChI=1S/C19H22N2O4/c22-17(20-11-12-25-16-8-4-3-7-15(16)20)9-10-21-18(23)13-5-1-2-6-14(13)19(21)24/h3-4,7-8,13-14H,1-2,5-6,9-12H2/t13-,14-/m0/s1
InChIKeyGUSGTKJQLUYHKK-KBPBESRZSA-N
MW342.39 g/mol
LogP1.98
Rot. Bonds3

About (3aS,7aS)-2-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,7aS)-2-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 92825827) has the molecular formula C19H22N2O4 and a molecular weight of 342.39 g/mol. Its IUPAC name is (3aS,7aS)-2-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID92825827
Molecular FormulaC19H22N2O4
Molecular Weight342.39 g/mol
Exact Mass342.16
IUPAC Name(3aS,7aS)-2-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@@H]2C(=O)N1CCC(=O)N1CCOc2ccccc21
InChIInChI=1S/C19H22N2O4/c22-17(20-11-12-25-16-8-4-3-7-15(16)20)9-10-21-18(23)13-5-1-2-6-14(13)19(21)24/h3-4,7-8,13-14H,1-2,5-6,9-12H2/t13-,14-/m0/s1
InChIKeyGUSGTKJQLUYHKK-KBPBESRZSA-N
XLogP1.98
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,7aS)-2-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

(3aS,7aS)-2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98412866
2-(3-oxo-3-phenothiazin-10-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2891453
cyclopentyl(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 110712921
5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one
CID 59700557
2-[3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]isoindole-1,3-dione
CID 110412198
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(3S)-2-oxoazepan-3-yl]butanamide
CID 95311839
1-[2-[4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 56567090
N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 75424297
2-[3-(4-benzoylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 4803502
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-piperidin-4-ylethanone
CID 61260164
(3aR,7aR)-2-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 129419249
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-4-oxobutanamide
CID 97237050

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 92825827) is (3aS,7aS)-2-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@H]2CCCC[C@@H]2C(=O)N1CCC(=O)N1CCOc2ccccc21.
What is the InChIKey of (3aS,7aS)-2-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is GUSGTKJQLUYHKK-KBPBESRZSA-N. The full InChI is InChI=1S/C19H22N2O4/c22-17(20-11-12-25-16-8-4-3-7-15(16)20)9-10-21-18(23)13-5-1-2-6-14(13)19(21)24/h3-4,7-8,13-14H,1-2,5-6,9-12H2/t13-,14-/m0/s1.
What are the key properties of (3aS,7aS)-2-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aS)-2-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 342.39 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 92825827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).