1-[(2R)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea

C22H25FN4O5 — CID 26026086

IUPAC1-[(2R)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea
SMILESCCC[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)NNC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C22H25FN4O5/c1-2-5-16(25-22(30)24-12-14-8-10-15(23)11-9-14)20(28)26-27-21(29)19-13-31-17-6-3-4-7-18(17)32-19/h3-4,6-11,16,19H,2,5,12-13H2,1H3,(H,26,28)(H,27,29)(H2,24,25,30)/t16-,19-/m1/s1
InChIKeyNEKWZVFNUJAUAE-VQIMIIECSA-N
MW444.46 g/mol
LogP1.78
Rot. Bonds7

About 1-[(2R)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea

1-[(2R)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 26026086) has the molecular formula C22H25FN4O5 and a molecular weight of 444.46 g/mol. Its IUPAC name is 1-[(2R)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[(2R)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID26026086
Molecular FormulaC22H25FN4O5
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name1-[(2R)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea
SMILESCCC[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)NNC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C22H25FN4O5/c1-2-5-16(25-22(30)24-12-14-8-10-15(23)11-9-14)20(28)26-27-21(29)19-13-31-17-6-3-4-7-18(17)32-19/h3-4,6-11,16,19H,2,5,12-13H2,1H3,(H,26,28)(H,27,29)(H2,24,25,30)/t16-,19-/m1/s1
InChIKeyNEKWZVFNUJAUAE-VQIMIIECSA-N
XLogP1.78
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2R)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea with MolForge

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Related Compounds

1-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea
CID 55502654
(3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 51968519
2-[(4-fluorophenyl)methylcarbamoylamino]-N-phenylmethoxypentanamide
CID 51323356
N-(4-fluorophenyl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 24640357
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 43066891
(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 956466
N-(2-acetamidoethyl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 134057507
N-(cyclohexylmethyl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 24678029
1-[(4-fluorophenyl)methyl]-3-[1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]urea
CID 55502907
(2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(pyridin-2-ylmethyl)pentanamide
CID 36714136
(2R)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methoxyethyl)pentanamide
CID 99808381
1-[(4-fluorophenyl)methyl]-3-[1-oxo-1-[2-(pyrazine-2-carbonyl)hydrazinyl]pentan-2-yl]urea
CID 46521288

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[(2R)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea (CID 26026086) is 1-[(2R)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[(2R)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[(2R)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea is CCC[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)NNC(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of 1-[(2R)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is NEKWZVFNUJAUAE-VQIMIIECSA-N. The full InChI is InChI=1S/C22H25FN4O5/c1-2-5-16(25-22(30)24-12-14-8-10-15(23)11-9-14)20(28)26-27-21(29)19-13-31-17-6-3-4-7-18(17)32-19/h3-4,6-11,16,19H,2,5,12-13H2,1H3,(H,26,28)(H,27,29)(H2,24,25,30)/t16-,19-/m1/s1.
What are the key properties of 1-[(2R)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea?
1-[(2R)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 444.46 g/mol, XLogP of 1.78, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 26026086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).