(3S)-N'-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C21H19N3O6 — CID 2409763

IUPAC(3S)-N'-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)NNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C21H19N3O6/c25-18(10-5-11-24-20(27)13-6-1-2-7-14(13)21(24)28)22-23-19(26)17-12-29-15-8-3-4-9-16(15)30-17/h1-4,6-9,17H,5,10-12H2,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyPGFFWBCUTZGMMR-KRWDZBQOSA-N
MW409.40 g/mol
LogP1.05
Rot. Bonds5

About (3S)-N'-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

(3S)-N'-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 2409763) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is (3S)-N'-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID2409763
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name(3S)-N'-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)NNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C21H19N3O6/c25-18(10-5-11-24-20(27)13-6-1-2-7-14(13)21(24)28)22-23-19(26)17-12-29-15-8-3-4-9-16(15)30-17/h1-4,6-9,17H,5,10-12H2,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyPGFFWBCUTZGMMR-KRWDZBQOSA-N
XLogP1.05
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
(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
N'-(3-phenoxypropanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 3619045
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3S)-N'-(2-cyclopentylsulfanylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 8763529
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 9373992
2-chloro-N-[3-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-oxopropyl]benzamide
CID 2127120
N-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]formamide
CID 56766373
(3R)-N'-(2-naphthalen-1-ylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2426915
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-methylbut-2-enoate
CID 8759309
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
N'-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 46664397

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of (3S)-N'-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 2409763) is (3S)-N'-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for (3S)-N'-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is O=C(CCCN1C(=O)c2ccccc2C1=O)NNC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N'-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is PGFFWBCUTZGMMR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19N3O6/c25-18(10-5-11-24-20(27)13-6-1-2-7-14(13)21(24)28)22-23-19(26)17-12-29-15-8-3-4-9-16(15)30-17/h1-4,6-9,17H,5,10-12H2,(H,22,25)(H,23,26)/t17-/m0/s1.
What are the key properties of (3S)-N'-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
(3S)-N'-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 409.40 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 2409763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).