(3S,3aR,6aR)-3-(2-bromo-5-hydroxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C24H19BrN2O5 — CID 124771738

IUPAC(3S,3aR,6aR)-3-(2-bromo-5-hydroxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4cc(O)ccc4Br)N(c4ccccc4)O[C@H]3C2=O)cc1
InChIInChI=1S/C24H19BrN2O5/c1-31-17-10-7-14(8-11-17)26-23(29)20-21(18-13-16(28)9-12-19(18)25)27(32-22(20)24(26)30)15-5-3-2-4-6-15/h2-13,20-22,28H,1H3/t20-,21-,22-/m1/s1
InChIKeyZCRBJNOIEKTOBR-YPAWHYETSA-N
MW495.33 g/mol
LogP4.21
Rot. Bonds4

About (3S,3aR,6aR)-3-(2-bromo-5-hydroxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aR)-3-(2-bromo-5-hydroxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 124771738) has the molecular formula C24H19BrN2O5 and a molecular weight of 495.33 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-(2-bromo-5-hydroxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aR,6aR)-3-(2-bromo-5-hydroxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID124771738
Molecular FormulaC24H19BrN2O5
Molecular Weight495.33 g/mol
Exact Mass494.05
IUPAC Name(3S,3aR,6aR)-3-(2-bromo-5-hydroxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4cc(O)ccc4Br)N(c4ccccc4)O[C@H]3C2=O)cc1
InChIInChI=1S/C24H19BrN2O5/c1-31-17-10-7-14(8-11-17)26-23(29)20-21(18-13-16(28)9-12-19(18)25)27(32-22(20)24(26)30)15-5-3-2-4-6-15/h2-13,20-22,28H,1H3/t20-,21-,22-/m1/s1
InChIKeyZCRBJNOIEKTOBR-YPAWHYETSA-N
XLogP4.21
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.33
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,3aR,6aR)-3-(2-bromo-5-hydroxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-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

3-(2-bromo-5-hydroxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 46859014
(3S,3aR,6aR)-3-(4-hydroxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6958607
(3S,3aR,6aR)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124773412
(3S,3aR,6aR)-2-(4-methoxyphenyl)-3,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7428662
(3S,3aR,6aS)-3,5-bis(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1043935
2-[(3R,3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid
CID 98360865
(3R,3aR,6aR)-5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98352191
(3S,3aR,6aR)-5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98352188
3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4663719
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(4-bromophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4872101
(3S,3aR,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(4-bromophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1400313
(3S,3aR,6aS)-5-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1188560

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-3-(2-bromo-5-hydroxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aR,6aR)-3-(2-bromo-5-hydroxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 124771738) is (3S,3aR,6aR)-3-(2-bromo-5-hydroxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aR,6aR)-3-(2-bromo-5-hydroxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aR,6aR)-3-(2-bromo-5-hydroxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(N2C(=O)[C@@H]3[C@@H](c4cc(O)ccc4Br)N(c4ccccc4)O[C@H]3C2=O)cc1.
What is the InChIKey of (3S,3aR,6aR)-3-(2-bromo-5-hydroxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is ZCRBJNOIEKTOBR-YPAWHYETSA-N. The full InChI is InChI=1S/C24H19BrN2O5/c1-31-17-10-7-14(8-11-17)26-23(29)20-21(18-13-16(28)9-12-19(18)25)27(32-22(20)24(26)30)15-5-3-2-4-6-15/h2-13,20-22,28H,1H3/t20-,21-,22-/m1/s1.
What are the key properties of (3S,3aR,6aR)-3-(2-bromo-5-hydroxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aR,6aR)-3-(2-bromo-5-hydroxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 495.33 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-3-(2-bromo-5-hydroxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 124771738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).