(3aR,4R,7R,7aS)-2-(2-bromophenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C17H14BrNO5 — CID 126286226

IUPAC(3aR,4R,7R,7aS)-2-(2-bromophenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@H]2[C@H]3C=C[C@@](C4OCCO4)(O3)[C@H]2C(=O)N1c1ccccc1Br
InChIInChI=1S/C17H14BrNO5/c18-9-3-1-2-4-10(9)19-14(20)12-11-5-6-17(24-11,13(12)15(19)21)16-22-7-8-23-16/h1-6,11-13,16H,7-8H2/t11-,12+,13-,17-/m1/s1
InChIKeyILMZPCGHDGSCAX-IPJQOSJUSA-N
MW392.21 g/mol
LogP1.63
Rot. Bonds2

About (3aR,4R,7R,7aS)-2-(2-bromophenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aR,4R,7R,7aS)-2-(2-bromophenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 126286226) has the molecular formula C17H14BrNO5 and a molecular weight of 392.21 g/mol. Its IUPAC name is (3aR,4R,7R,7aS)-2-(2-bromophenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7R,7aS)-2-(2-bromophenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID126286226
Molecular FormulaC17H14BrNO5
Molecular Weight392.21 g/mol
Exact Mass391.01
IUPAC Name(3aR,4R,7R,7aS)-2-(2-bromophenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@H]2[C@H]3C=C[C@@](C4OCCO4)(O3)[C@H]2C(=O)N1c1ccccc1Br
InChIInChI=1S/C17H14BrNO5/c18-9-3-1-2-4-10(9)19-14(20)12-11-5-6-17(24-11,13(12)15(19)21)16-22-7-8-23-16/h1-6,11-13,16H,7-8H2/t11-,12+,13-,17-/m1/s1
InChIKeyILMZPCGHDGSCAX-IPJQOSJUSA-N
XLogP1.63
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4R,7R,7aS)-2-(2-bromophenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-naphthalen-1-yl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124763406
(3aS,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126283474
(3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126291211
(1R,2R,6S,7R)-4-(2-bromophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98124773
3-(2-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102689766
(3aS,4S,7R,7aS)-2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11860421
2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 2856238
(3aS,4R,7S,7aS)-7-methyl-2-(2-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 30088250
(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
2-(2-chlorophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 5027397
(3aR,7aS)-2-(2-bromophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2267253

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aS)-2-(2-bromophenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7R,7aS)-2-(2-bromophenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 126286226) is (3aR,4R,7R,7aS)-2-(2-bromophenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7R,7aS)-2-(2-bromophenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7R,7aS)-2-(2-bromophenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is O=C1[C@H]2[C@H]3C=C[C@@](C4OCCO4)(O3)[C@H]2C(=O)N1c1ccccc1Br.
What is the InChIKey of (3aR,4R,7R,7aS)-2-(2-bromophenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is ILMZPCGHDGSCAX-IPJQOSJUSA-N. The full InChI is InChI=1S/C17H14BrNO5/c18-9-3-1-2-4-10(9)19-14(20)12-11-5-6-17(24-11,13(12)15(19)21)16-22-7-8-23-16/h1-6,11-13,16H,7-8H2/t11-,12+,13-,17-/m1/s1.
What are the key properties of (3aR,4R,7R,7aS)-2-(2-bromophenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7R,7aS)-2-(2-bromophenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 392.21 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aS)-2-(2-bromophenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 126286226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).