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

C22H16BrN3O3 — CID 42044584

IUPAC(3R,3aS,6aS)-5-(4-bromophenyl)-2-phenyl-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2ccccn2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C22H16BrN3O3/c23-14-9-11-15(12-10-14)25-21(27)18-19(17-8-4-5-13-24-17)26(29-20(18)22(25)28)16-6-2-1-3-7-16/h1-13,18-20H/t18-,19-,20-/m0/s1
InChIKeyPXQSRQFGAHTJNW-UFYCRDLUSA-N
MW450.29 g/mol
LogP3.90
Rot. Bonds3

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

(3R,3aS,6aS)-5-(4-bromophenyl)-2-phenyl-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 42044584) has the molecular formula C22H16BrN3O3 and a molecular weight of 450.29 g/mol. Its IUPAC name is (3R,3aS,6aS)-5-(4-bromophenyl)-2-phenyl-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aS)-5-(4-bromophenyl)-2-phenyl-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID42044584
Molecular FormulaC22H16BrN3O3
Molecular Weight450.29 g/mol
Exact Mass449.04
IUPAC Name(3R,3aS,6aS)-5-(4-bromophenyl)-2-phenyl-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2ccccn2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C22H16BrN3O3/c23-14-9-11-15(12-10-14)25-21(27)18-19(17-8-4-5-13-24-17)26(29-20(18)22(25)28)16-6-2-1-3-7-16/h1-13,18-20H/t18-,19-,20-/m0/s1
InChIKeyPXQSRQFGAHTJNW-UFYCRDLUSA-N
XLogP3.90
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 53.90
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

(3S,3aS,6aR)-5-(4-bromophenyl)-2-phenyl-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6560510
(3S,3aS,6aS)-5-(4-bromophenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 41066945
(3R,3aS,6aR)-3-(4-bromophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 42100365
(3R,3aS,6aS)-2-(4-bromophenyl)-5-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6589752
(3S,3aS,6aS)-3-(4-bromophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40871258
(3S,3aR,6aR)-5-(4-bromophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51525441
(3S,3aR,6aR)-3-(4-bromophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51457098
(3S,3aS,6aR)-5-(4-bromophenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6577805
2-[(3R,3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid
CID 51528462
(3R,3aR,6aR)-5-(4-bromophenyl)-3-(4-tert-butylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360487
2-[(3R,3aS,6aS)-5-(4-bromophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoic acid
CID 98359950
(3S,3aR,6aR)-5-(4-bromophenyl)-3-(4-tert-butylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27845385

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-5-(4-bromophenyl)-2-phenyl-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aS)-5-(4-bromophenyl)-2-phenyl-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 42044584) is (3R,3aS,6aS)-5-(4-bromophenyl)-2-phenyl-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aS)-5-(4-bromophenyl)-2-phenyl-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aS)-5-(4-bromophenyl)-2-phenyl-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2ccccn2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of (3R,3aS,6aS)-5-(4-bromophenyl)-2-phenyl-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is PXQSRQFGAHTJNW-UFYCRDLUSA-N. The full InChI is InChI=1S/C22H16BrN3O3/c23-14-9-11-15(12-10-14)25-21(27)18-19(17-8-4-5-13-24-17)26(29-20(18)22(25)28)16-6-2-1-3-7-16/h1-13,18-20H/t18-,19-,20-/m0/s1.
What are the key properties of (3R,3aS,6aS)-5-(4-bromophenyl)-2-phenyl-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aS)-5-(4-bromophenyl)-2-phenyl-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 450.29 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-5-(4-bromophenyl)-2-phenyl-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 42044584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).