2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

C19H20N2O5 — CID 98406828

IUPAC2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H20N2O5/c22-17(11-21-18(23)13-4-1-2-5-14(13)19(21)24)20-12-6-7-15-16(10-12)26-9-3-8-25-15/h1-2,6-7,10,13-14H,3-5,8-9,11H2,(H,20,22)/t13-,14-/m0/s1
InChIKeyIKFYHIOQTGFGHI-KBPBESRZSA-N
MW356.38 g/mol
LogP1.74
Rot. Bonds3

About 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (PubChem CID 98406828) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.

Molecular Properties

Compound Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
PubChem CID98406828
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H20N2O5/c22-17(11-21-18(23)13-4-1-2-5-14(13)19(21)24)20-12-6-7-15-16(10-12)26-9-3-8-25-15/h1-2,6-7,10,13-14H,3-5,8-9,11H2,(H,20,22)/t13-,14-/m0/s1
InChIKeyIKFYHIOQTGFGHI-KBPBESRZSA-N
XLogP1.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 8701924
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 18165431
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 98336864
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 51510350
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 7756656
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7644592
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 7733866
2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 27941827
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4S)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 41273751
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 7952336
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645671

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (CID 98406828) is 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.
What is the SMILES notation for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The canonical SMILES for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The InChIKey is IKFYHIOQTGFGHI-KBPBESRZSA-N. The full InChI is InChI=1S/C19H20N2O5/c22-17(11-21-18(23)13-4-1-2-5-14(13)19(21)24)20-12-6-7-15-16(10-12)26-9-3-8-25-15/h1-2,6-7,10,13-14H,3-5,8-9,11H2,(H,20,22)/t13-,14-/m0/s1.
What are the key properties of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide has a molecular weight of 356.38 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is sourced from PubChem (CID 98406828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).