(3S)-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C18H17FN2O5 — CID 7761030

IUPAC(3S)-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESC[C@@H](Oc1ccccc1F)C(=O)NNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H17FN2O5/c1-11(25-13-7-3-2-6-12(13)19)17(22)20-21-18(23)16-10-24-14-8-4-5-9-15(14)26-16/h2-9,11,16H,10H2,1H3,(H,20,22)(H,21,23)/t11-,16+/m1/s1
InChIKeyDVTYJUNZXWFPKY-BZNIZROVSA-N
MW360.34 g/mol
LogP1.58
Rot. Bonds4

About (3S)-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

(3S)-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 7761030) has the molecular formula C18H17FN2O5 and a molecular weight of 360.34 g/mol. Its IUPAC name is (3S)-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID7761030
Molecular FormulaC18H17FN2O5
Molecular Weight360.34 g/mol
Exact Mass360.11
IUPAC Name(3S)-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESC[C@@H](Oc1ccccc1F)C(=O)NNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H17FN2O5/c1-11(25-13-7-3-2-6-12(13)19)17(22)20-21-18(23)16-10-24-14-8-4-5-9-15(14)26-16/h2-9,11,16H,10H2,1H3,(H,20,22)(H,21,23)/t11-,16+/m1/s1
InChIKeyDVTYJUNZXWFPKY-BZNIZROVSA-N
XLogP1.58
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2-fluorophenoxy)propanoyl]cyclobutanecarbohydrazide
CID 18158775
[(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 7999028
(3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 51968519
(3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9120157
N'-[2-(2-fluorophenyl)-2-methylpropanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 60616476
N-[(2R,3S)-1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide
CID 96521481
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
(3R)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724290
N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 122303388
N'-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 78803520
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 42901768

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of (3S)-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 7761030) is (3S)-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for (3S)-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is C[C@@H](Oc1ccccc1F)C(=O)NNC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is DVTYJUNZXWFPKY-BZNIZROVSA-N. The full InChI is InChI=1S/C18H17FN2O5/c1-11(25-13-7-3-2-6-12(13)19)17(22)20-21-18(23)16-10-24-14-8-4-5-9-15(14)26-16/h2-9,11,16H,10H2,1H3,(H,20,22)(H,21,23)/t11-,16+/m1/s1.
What are the key properties of (3S)-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
(3S)-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 360.34 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 7761030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).