(2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(4-fluorophenoxy)propanehydrazide

C20H24FN3O5 — CID 7965115

IUPAC(2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(4-fluorophenoxy)propanehydrazide
SMILESC[C@@H](Oc1ccc(F)cc1)C(=O)NNC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C20H24FN3O5/c1-12(29-14-8-6-13(21)7-9-14)18(26)23-22-17(25)10-11-24-19(27)15-4-2-3-5-16(15)20(24)28/h6-9,12,15-16H,2-5,10-11H2,1H3,(H,22,25)(H,23,26)/t12-,15-,16+/m1/s1
InChIKeyWYCCMEXNOZEBOC-WQVCFCJDSA-N
MW405.43 g/mol
LogP1.31
Rot. Bonds6

About (2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(4-fluorophenoxy)propanehydrazide

(2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(4-fluorophenoxy)propanehydrazide (PubChem CID 7965115) has the molecular formula C20H24FN3O5 and a molecular weight of 405.43 g/mol. Its IUPAC name is (2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(4-fluorophenoxy)propanehydrazide.

Molecular Properties

Compound Name(2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(4-fluorophenoxy)propanehydrazide
PubChem CID7965115
Molecular FormulaC20H24FN3O5
Molecular Weight405.43 g/mol
Exact Mass405.17
IUPAC Name(2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(4-fluorophenoxy)propanehydrazide
SMILESC[C@@H](Oc1ccc(F)cc1)C(=O)NNC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C20H24FN3O5/c1-12(29-14-8-6-13(21)7-9-14)18(26)23-22-17(25)10-11-24-19(27)15-4-2-3-5-16(15)20(24)28/h6-9,12,15-16H,2-5,10-11H2,1H3,(H,22,25)(H,23,26)/t12-,15-,16+/m1/s1
InChIKeyWYCCMEXNOZEBOC-WQVCFCJDSA-N
XLogP1.31
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(4-fluorophenoxy)propanehydrazide with MolForge

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Related Compounds

(2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(2,3-dimethylphenoxy)propanehydrazide
CID 8880495
(2R)-N'-(3-cyclopentylpropanoyl)-2-(4-fluorophenoxy)propanehydrazide
CID 7965228
N'-(2-cyclopentylacetyl)-2-(4-fluorophenoxy)propanehydrazide
CID 4820852
4-cyclohexyl-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]butanehydrazide
CID 7965238
2-(4-fluorophenoxy)-N'-[3-(4-fluorophenyl)propanoyl]propanehydrazide
CID 51195832
ethyl 4-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-oxobutanoate
CID 9091729
1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-propan-2-ylthiourea
CID 7977975
(2S)-N'-[3-(4-ethylphenyl)propanoyl]-2-(4-fluorophenoxy)propanehydrazide
CID 9429083
N'-[2-(4-fluorophenoxy)propanoyl]-3,3-dimethylbutanehydrazide
CID 46656768
N-cyclooctyl-2-(4-fluorophenoxy)propanamide
CID 42909316
(2S)-N'-[(2R)-2-(4-fluorophenoxy)propanoyl]-2-(4-methoxyphenoxy)propanehydrazide
CID 42091432
(2S)-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-2-(4-fluorophenoxy)propanehydrazide
CID 9091757

Frequently Asked Questions

What is the IUPAC name of (2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(4-fluorophenoxy)propanehydrazide?
The IUPAC name of (2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(4-fluorophenoxy)propanehydrazide (CID 7965115) is (2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(4-fluorophenoxy)propanehydrazide.
What is the SMILES notation for (2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(4-fluorophenoxy)propanehydrazide?
The canonical SMILES for (2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(4-fluorophenoxy)propanehydrazide is C[C@@H](Oc1ccc(F)cc1)C(=O)NNC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of (2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(4-fluorophenoxy)propanehydrazide?
The InChIKey is WYCCMEXNOZEBOC-WQVCFCJDSA-N. The full InChI is InChI=1S/C20H24FN3O5/c1-12(29-14-8-6-13(21)7-9-14)18(26)23-22-17(25)10-11-24-19(27)15-4-2-3-5-16(15)20(24)28/h6-9,12,15-16H,2-5,10-11H2,1H3,(H,22,25)(H,23,26)/t12-,15-,16+/m1/s1.
What are the key properties of (2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(4-fluorophenoxy)propanehydrazide?
(2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(4-fluorophenoxy)propanehydrazide has a molecular weight of 405.43 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(4-fluorophenoxy)propanehydrazide is sourced from PubChem (CID 7965115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).