3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(difluoromethoxy)phenyl]propanamide

C18H20F2N2O4 — CID 2710467

IUPAC3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(difluoromethoxy)phenyl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C18H20F2N2O4/c19-18(20)26-14-8-4-3-7-13(14)21-15(23)9-10-22-16(24)11-5-1-2-6-12(11)17(22)25/h3-4,7-8,11-12,18H,1-2,5-6,9-10H2,(H,21,23)/t11-,12+
InChIKeyRBNJRTIJIFDNHT-TXEJJXNPSA-N
MW366.36 g/mol
LogP2.79
Rot. Bonds6

About 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(difluoromethoxy)phenyl]propanamide

3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(difluoromethoxy)phenyl]propanamide (PubChem CID 2710467) has the molecular formula C18H20F2N2O4 and a molecular weight of 366.36 g/mol. Its IUPAC name is 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(difluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(difluoromethoxy)phenyl]propanamide
PubChem CID2710467
Molecular FormulaC18H20F2N2O4
Molecular Weight366.36 g/mol
Exact Mass366.14
IUPAC Name3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(difluoromethoxy)phenyl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C18H20F2N2O4/c19-18(20)26-14-8-4-3-7-13(14)21-15(23)9-10-22-16(24)11-5-1-2-6-12(11)17(22)25/h3-4,7-8,11-12,18H,1-2,5-6,9-10H2,(H,21,23)/t11-,12+
InChIKeyRBNJRTIJIFDNHT-TXEJJXNPSA-N
XLogP2.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 17415232
N-(2-butoxyphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 55906918
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-pyrrolidin-1-ylphenyl)propanamide
CID 2714752
2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide
CID 2681212
2-cyclohexyl-N-[2-(difluoromethoxy)phenyl]acetamide
CID 112793238
2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 43015781
N-[2-(difluoromethoxy)phenyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18093501
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2678790
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 46644276
[2-(2-fluoroanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635529
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-isoquinolin-5-ylpropanamide
CID 8763248
methyl 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-6-methylbenzoate
CID 51472089

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(difluoromethoxy)phenyl]propanamide?
The IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(difluoromethoxy)phenyl]propanamide (CID 2710467) is 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(difluoromethoxy)phenyl]propanamide.
What is the SMILES notation for 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(difluoromethoxy)phenyl]propanamide?
The canonical SMILES for 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(difluoromethoxy)phenyl]propanamide is O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ccccc1OC(F)F.
What is the InChIKey of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(difluoromethoxy)phenyl]propanamide?
The InChIKey is RBNJRTIJIFDNHT-TXEJJXNPSA-N. The full InChI is InChI=1S/C18H20F2N2O4/c19-18(20)26-14-8-4-3-7-13(14)21-15(23)9-10-22-16(24)11-5-1-2-6-12(11)17(22)25/h3-4,7-8,11-12,18H,1-2,5-6,9-10H2,(H,21,23)/t11-,12+.
What are the key properties of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(difluoromethoxy)phenyl]propanamide?
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(difluoromethoxy)phenyl]propanamide has a molecular weight of 366.36 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(difluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 2710467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).