5-methoxy-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide

C20H19N3O7 — CID 9225858

IUPAC5-methoxy-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)CN2C(=O)COc3ccccc32)cc2c1OCCO2
InChIInChI=1S/C20H19N3O7/c1-27-15-8-12(9-16-19(15)29-7-6-28-16)20(26)22-21-17(24)10-23-13-4-2-3-5-14(13)30-11-18(23)25/h2-5,8-9H,6-7,10-11H2,1H3,(H,21,24)(H,22,26)
InChIKeyOLQWHYFCHSAKHX-UHFFFAOYSA-N
MW413.39 g/mol
LogP0.65
Rot. Bonds4

About 5-methoxy-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide

5-methoxy-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide (PubChem CID 9225858) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is 5-methoxy-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide.

Molecular Properties

Compound Name5-methoxy-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
PubChem CID9225858
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Name5-methoxy-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)CN2C(=O)COc3ccccc32)cc2c1OCCO2
InChIInChI=1S/C20H19N3O7/c1-27-15-8-12(9-16-19(15)29-7-6-28-16)20(26)22-21-17(24)10-23-13-4-2-3-5-14(13)30-11-18(23)25/h2-5,8-9H,6-7,10-11H2,1H3,(H,21,24)(H,22,26)
InChIKeyOLQWHYFCHSAKHX-UHFFFAOYSA-N
XLogP0.65
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide?
The IUPAC name of 5-methoxy-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide (CID 9225858) is 5-methoxy-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide.
What is the SMILES notation for 5-methoxy-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide?
The canonical SMILES for 5-methoxy-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide is COc1cc(C(=O)NNC(=O)CN2C(=O)COc3ccccc32)cc2c1OCCO2.
What is the InChIKey of 5-methoxy-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide?
The InChIKey is OLQWHYFCHSAKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7/c1-27-15-8-12(9-16-19(15)29-7-6-28-16)20(26)22-21-17(24)10-23-13-4-2-3-5-14(13)30-11-18(23)25/h2-5,8-9H,6-7,10-11H2,1H3,(H,21,24)(H,22,26).
What are the key properties of 5-methoxy-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide?
5-methoxy-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide has a molecular weight of 413.39 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide is sourced from PubChem (CID 9225858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).