(3R,3aR,6aR)-5-(4-bromophenyl)-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C22H17BrN2O4 — CID 7896898

IUPAC(3R,3aR,6aR)-5-(4-bromophenyl)-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccccc1N1O[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]1c1ccco1
InChIInChI=1S/C22H17BrN2O4/c1-13-5-2-3-6-16(13)25-19(17-7-4-12-28-17)18-20(29-25)22(27)24(21(18)26)15-10-8-14(23)9-11-15/h2-12,18-20H,1H3/t18-,19+,20-/m1/s1
InChIKeyWNFAMPZKOSCDDN-HSALFYBXSA-N
MW453.29 g/mol
LogP4.40
Rot. Bonds3

About (3R,3aR,6aR)-5-(4-bromophenyl)-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aR,6aR)-5-(4-bromophenyl)-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7896898) has the molecular formula C22H17BrN2O4 and a molecular weight of 453.29 g/mol. Its IUPAC name is (3R,3aR,6aR)-5-(4-bromophenyl)-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aR,6aR)-5-(4-bromophenyl)-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID7896898
Molecular FormulaC22H17BrN2O4
Molecular Weight453.29 g/mol
Exact Mass452.04
IUPAC Name(3R,3aR,6aR)-5-(4-bromophenyl)-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccccc1N1O[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]1c1ccco1
InChIInChI=1S/C22H17BrN2O4/c1-13-5-2-3-6-16(13)25-19(17-7-4-12-28-17)18-20(29-25)22(27)24(21(18)26)15-10-8-14(23)9-11-15/h2-12,18-20H,1H3/t18-,19+,20-/m1/s1
InChIKeyWNFAMPZKOSCDDN-HSALFYBXSA-N
XLogP4.40
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,3aR,6aR)-5-(4-bromophenyl)-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-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

(3S,3aS,6aS)-3-(furan-2-yl)-2-(2-methylphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98131713
(3R,3aR,6aR)-3-(furan-2-yl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7707752
(3R,3aS,6aR)-3-(furan-2-yl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 986941
3-(furan-2-yl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2865812
5-ethyl-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23883057
(3S,3aR,6aR)-2-(4-chlorophenyl)-3-(furan-2-yl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6983881
(3R,3aS,6aR)-2-(4-chlorophenyl)-3-(furan-2-yl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7118670
(3S,3aR,6aR)-2-(4-chlorophenyl)-3-(furan-2-yl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6970358
3-(furan-2-yl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2866427
5-butyl-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2918622
(3R,3aR,6aS)-3-(furan-2-yl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 46901200
(3S,3aS,6aR)-3-(furan-2-yl)-5-(4-morpholin-4-ylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98131615

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-5-(4-bromophenyl)-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aR,6aR)-5-(4-bromophenyl)-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7896898) is (3R,3aR,6aR)-5-(4-bromophenyl)-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aR,6aR)-5-(4-bromophenyl)-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aR,6aR)-5-(4-bromophenyl)-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccccc1N1O[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]1c1ccco1.
What is the InChIKey of (3R,3aR,6aR)-5-(4-bromophenyl)-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is WNFAMPZKOSCDDN-HSALFYBXSA-N. The full InChI is InChI=1S/C22H17BrN2O4/c1-13-5-2-3-6-16(13)25-19(17-7-4-12-28-17)18-20(29-25)22(27)24(21(18)26)15-10-8-14(23)9-11-15/h2-12,18-20H,1H3/t18-,19+,20-/m1/s1.
What are the key properties of (3R,3aR,6aR)-5-(4-bromophenyl)-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aR,6aR)-5-(4-bromophenyl)-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 453.29 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-5-(4-bromophenyl)-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7896898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).