N-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-phenoxyacetamide

C24H22N2O5 — CID 1286897

IUPACN-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-phenoxyacetamide
SMILESCc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@]2(CNC(=O)COc4ccccc4)C=C[C@H]3O2)cc1
InChIInChI=1S/C24H22N2O5/c1-15-7-9-16(10-8-15)26-22(28)20-18-11-12-24(31-18,21(20)23(26)29)14-25-19(27)13-30-17-5-3-2-4-6-17/h2-12,18,20-21H,13-14H2,1H3,(H,25,27)/t18-,20-,21+,24-/m1/s1
InChIKeyFDBIKBUBWRSSSJ-ZGDJDIHISA-N
MW418.45 g/mol
LogP2.00
Rot. Bonds6

About N-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-phenoxyacetamide

N-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-phenoxyacetamide (PubChem CID 1286897) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is N-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-phenoxyacetamide
PubChem CID1286897
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC NameN-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-phenoxyacetamide
SMILESCc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@]2(CNC(=O)COc4ccccc4)C=C[C@H]3O2)cc1
InChIInChI=1S/C24H22N2O5/c1-15-7-9-16(10-8-15)26-22(28)20-18-11-12-24(31-18,21(20)23(26)29)14-25-19(27)13-30-17-5-3-2-4-6-17/h2-12,18,20-21H,13-14H2,1H3,(H,25,27)/t18-,20-,21+,24-/m1/s1
InChIKeyFDBIKBUBWRSSSJ-ZGDJDIHISA-N
XLogP2.00
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-phenoxyacetamide with MolForge

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Related Compounds

benzyl N-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
CID 1380980
N-[[(3aS,4S,7R,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]acetamide
CID 124677598
1-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-(2-phenylethyl)thiourea
CID 124772423
N-[[(3aS,4S,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide
CID 129413751
N-[[(3aR,4R,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-phenylpiperazine-1-carbothioamide
CID 98609995
(3aS,4S,7S,7aR)-7-(anilinomethyl)-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 50897727
N-[[(3aS,4S,7R,7aS)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]furan-2-carboxamide
CID 7070864
N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]furan-2-carboxamide
CID 23306886
N-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 98610004
1-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-(4-fluorophenyl)thiourea
CID 124771763
1-[[(3aR,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-(4-fluorophenyl)thiourea
CID 99736499
(3aS,4S,7R,7aR)-7-(hydroxymethyl)-2-(4-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 99720807

Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-phenoxyacetamide?
The IUPAC name of N-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-phenoxyacetamide (CID 1286897) is N-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-phenoxyacetamide?
The canonical SMILES for N-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-phenoxyacetamide is Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@]2(CNC(=O)COc4ccccc4)C=C[C@H]3O2)cc1.
What is the InChIKey of N-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-phenoxyacetamide?
The InChIKey is FDBIKBUBWRSSSJ-ZGDJDIHISA-N. The full InChI is InChI=1S/C24H22N2O5/c1-15-7-9-16(10-8-15)26-22(28)20-18-11-12-24(31-18,21(20)23(26)29)14-25-19(27)13-30-17-5-3-2-4-6-17/h2-12,18,20-21H,13-14H2,1H3,(H,25,27)/t18-,20-,21+,24-/m1/s1.
What are the key properties of N-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-phenoxyacetamide?
N-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-phenoxyacetamide has a molecular weight of 418.45 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-phenoxyacetamide is sourced from PubChem (CID 1286897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).