(3R)-N'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C19H19N3O6 — CID 6599199

IUPAC(3R)-N'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NNC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H19N3O6/c23-16(9-22-18(25)11-5-1-2-6-12(11)19(22)26)20-21-17(24)15-10-27-13-7-3-4-8-14(13)28-15/h1-4,7-8,11-12,15H,5-6,9-10H2,(H,20,23)(H,21,24)/t11-,12-,15+/m0/s1
InChIKeyFZQMHSOYVHHMMS-SLEUVZQESA-N
MW385.38 g/mol
LogP-0.08
Rot. Bonds3

About (3R)-N'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

(3R)-N'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 6599199) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is (3R)-N'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound Name(3R)-N'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID6599199
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Name(3R)-N'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NNC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H19N3O6/c23-16(9-22-18(25)11-5-1-2-6-12(11)19(22)26)20-21-17(24)15-10-27-13-7-3-4-8-14(13)28-15/h1-4,7-8,11-12,15H,5-6,9-10H2,(H,20,23)(H,21,24)/t11-,12-,15+/m0/s1
InChIKeyFZQMHSOYVHHMMS-SLEUVZQESA-N
XLogP-0.08
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 26799774
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 3969432
(3S)-N'-(2-cyclopentylsulfanylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 8763529
(3S)-N'-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2409763
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 9373992
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3R)-N'-(2-naphthalen-1-ylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2426915
N'-[2-(pyridin-2-ylmethylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55929035
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
N'-(3-phenoxypropanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 3619045
N'-[2-(4-chlorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2788339
potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate
CID 23710046

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of (3R)-N'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 6599199) is (3R)-N'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for (3R)-N'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for (3R)-N'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NNC(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is FZQMHSOYVHHMMS-SLEUVZQESA-N. The full InChI is InChI=1S/C19H19N3O6/c23-16(9-22-18(25)11-5-1-2-6-12(11)19(22)26)20-21-17(24)15-10-27-13-7-3-4-8-14(13)28-15/h1-4,7-8,11-12,15H,5-6,9-10H2,(H,20,23)(H,21,24)/t11-,12-,15+/m0/s1.
What are the key properties of (3R)-N'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
(3R)-N'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 385.38 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 6599199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).