(3R,3aS,6aS)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C24H19BrN2O4 — CID 97267159

IUPAC(3R,3aS,6aS)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1cccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@H]3c3cccc(Br)c3)C2=O)c1
InChIInChI=1S/C24H19BrN2O4/c1-30-19-12-6-11-18(14-19)26-23(28)20-21(15-7-5-8-16(25)13-15)27(31-22(20)24(26)29)17-9-3-2-4-10-17/h2-14,20-22H,1H3/t20-,21-,22-/m0/s1
InChIKeyQKZMJQOZAPPNGO-FKBYEOEOSA-N
MW479.33 g/mol
LogP4.51
Rot. Bonds4

About (3R,3aS,6aS)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aS)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 97267159) has the molecular formula C24H19BrN2O4 and a molecular weight of 479.33 g/mol. Its IUPAC name is (3R,3aS,6aS)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aS)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID97267159
Molecular FormulaC24H19BrN2O4
Molecular Weight479.33 g/mol
Exact Mass478.05
IUPAC Name(3R,3aS,6aS)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1cccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@H]3c3cccc(Br)c3)C2=O)c1
InChIInChI=1S/C24H19BrN2O4/c1-30-19-12-6-11-18(14-19)26-23(28)20-21(15-7-5-8-16(25)13-15)27(31-22(20)24(26)29)17-9-3-2-4-10-17/h2-14,20-22H,1H3/t20-,21-,22-/m0/s1
InChIKeyQKZMJQOZAPPNGO-FKBYEOEOSA-N
XLogP4.51
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aS,6aS)-5-(4-bromophenyl)-3-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6580761
(3R,3aR,6aS)-3-(3-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7494367
(3S,3aS,6aS)-3-(3-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7494368
(3R,3aS,6aS)-3-(3-bromophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 99733692
(3S,3aR,6aR)-5-(3-chlorophenyl)-3-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27817606
(3R,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124773700
(3S,3aR,6aR)-3-(3-methoxyphenyl)-5-naphthalen-2-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98351885
3-(3-bromophenyl)-5-(3,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3618325
(3S,3aS,6aR)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100879495
(3S,3aS,6aR)-5-(4-fluorophenyl)-3-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98347010
(3R,3aR,6aR)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98349892
(3R,3aR,6aS)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11897229

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aS)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 97267159) is (3R,3aS,6aS)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aS)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aS)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@H]3c3cccc(Br)c3)C2=O)c1.
What is the InChIKey of (3R,3aS,6aS)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is QKZMJQOZAPPNGO-FKBYEOEOSA-N. The full InChI is InChI=1S/C24H19BrN2O4/c1-30-19-12-6-11-18(14-19)26-23(28)20-21(15-7-5-8-16(25)13-15)27(31-22(20)24(26)29)17-9-3-2-4-10-17/h2-14,20-22H,1H3/t20-,21-,22-/m0/s1.
What are the key properties of (3R,3aS,6aS)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aS)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 479.33 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 97267159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).