(3aS,4R,7S,7aS)-7-methyl-2-(2-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C21H17NO3 — CID 30088250

IUPAC(3aS,4R,7S,7aS)-7-methyl-2-(2-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccccc3-c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C21H17NO3/c1-21-12-11-16(25-21)17-18(21)20(24)22(19(17)23)15-10-6-5-9-14(15)13-7-3-2-4-8-13/h2-12,16-18H,1H3/t16-,17-,18-,21+/m1/s1
InChIKeyWUKKCHRWCHSIGT-IKVWTGGYSA-N
MW331.37 g/mol
LogP3.19
Rot. Bonds2

About (3aS,4R,7S,7aS)-7-methyl-2-(2-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7S,7aS)-7-methyl-2-(2-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 30088250) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is (3aS,4R,7S,7aS)-7-methyl-2-(2-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aS)-7-methyl-2-(2-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID30088250
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name(3aS,4R,7S,7aS)-7-methyl-2-(2-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccccc3-c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C21H17NO3/c1-21-12-11-16(25-21)17-18(21)20(24)22(19(17)23)15-10-6-5-9-14(15)13-7-3-2-4-8-13/h2-12,16-18H,1H3/t16-,17-,18-,21+/m1/s1
InChIKeyWUKKCHRWCHSIGT-IKVWTGGYSA-N
XLogP3.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 2856238
(3aS,4S,7R,7aS)-2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11860421
(3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11903873
(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 23310343
(3aR,4R,7S,7aR)-7-methyl-2-[2-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126309422
(3aS,4R,7S,7aS)-7-methyl-2-(4-phenyldiazenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126284059
(3aS,4S,7R,7aS)-2-(4-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11903643
(3aR,4S,7R,7aS)-2-(4-bromophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 2189413
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98198283
4-[(3aR,4R,7S,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 124763380
4-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 867788
(3aR,4S,7S,7aS)-2-benzyl-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98197852

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aS)-7-methyl-2-(2-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7S,7aS)-7-methyl-2-(2-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 30088250) is (3aS,4R,7S,7aS)-7-methyl-2-(2-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7S,7aS)-7-methyl-2-(2-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7S,7aS)-7-methyl-2-(2-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccccc3-c3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of (3aS,4R,7S,7aS)-7-methyl-2-(2-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is WUKKCHRWCHSIGT-IKVWTGGYSA-N. The full InChI is InChI=1S/C21H17NO3/c1-21-12-11-16(25-21)17-18(21)20(24)22(19(17)23)15-10-6-5-9-14(15)13-7-3-2-4-8-13/h2-12,16-18H,1H3/t16-,17-,18-,21+/m1/s1.
What are the key properties of (3aS,4R,7S,7aS)-7-methyl-2-(2-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7S,7aS)-7-methyl-2-(2-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 331.37 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aS)-7-methyl-2-(2-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 30088250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).