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

C23H16F2N2O3 — CID 98361941

IUPAC(3R,3aR,6aS)-3-(2-fluorophenyl)-5-(3-fluorophenyl)-2-phenyl-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]2c2ccccc2F)C(=O)N1c1cccc(F)c1
InChIInChI=1S/C23H16F2N2O3/c24-14-7-6-10-16(13-14)26-22(28)19-20(17-11-4-5-12-18(17)25)27(30-21(19)23(26)29)15-8-2-1-3-9-15/h1-13,19-21H/t19-,20+,21+/m1/s1
InChIKeyNBHWJPUIBACJGY-HKBOAZHASA-N
MW406.39 g/mol
LogP4.02
Rot. Bonds3

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

(3R,3aR,6aS)-3-(2-fluorophenyl)-5-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98361941) has the molecular formula C23H16F2N2O3 and a molecular weight of 406.39 g/mol. Its IUPAC name is (3R,3aR,6aS)-3-(2-fluorophenyl)-5-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aR,6aS)-3-(2-fluorophenyl)-5-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98361941
Molecular FormulaC23H16F2N2O3
Molecular Weight406.39 g/mol
Exact Mass406.11
IUPAC Name(3R,3aR,6aS)-3-(2-fluorophenyl)-5-(3-fluorophenyl)-2-phenyl-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]2c2ccccc2F)C(=O)N1c1cccc(F)c1
InChIInChI=1S/C23H16F2N2O3/c24-14-7-6-10-16(13-14)26-22(28)19-20(17-11-4-5-12-18(17)25)27(30-21(19)23(26)29)15-8-2-1-3-9-15/h1-13,19-21H/t19-,20+,21+/m1/s1
InChIKeyNBHWJPUIBACJGY-HKBOAZHASA-N
XLogP4.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aR,6aS)-5-(3-fluorophenyl)-3-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7730211
(3R,3aS,6aS)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27761433
3-(2-fluorophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3850371
5-(3-fluorophenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3588565
(3S,3aS,6aR)-5-(3-chlorophenyl)-3-(2-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6585202
(3S,3aR,6aS)-5-(4-fluorophenyl)-3-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2007411
(3S,3aR,6aS)-3-(3-fluorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2041760
(3S,3aS,6aS)-3-(2-methylphenyl)-2-phenyl-5-(3-phenylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98185069
(3R,3aS,6aR)-3-(2-hydroxyphenyl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7431798
(3R,3aR,6aR)-3-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98361791
5-benzyl-3-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 5210517
(3S,3aR,6aR)-3-(2-chloro-6-fluorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528885

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-3-(2-fluorophenyl)-5-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aR,6aS)-3-(2-fluorophenyl)-5-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98361941) is (3R,3aR,6aS)-3-(2-fluorophenyl)-5-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aR,6aS)-3-(2-fluorophenyl)-5-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aR,6aS)-3-(2-fluorophenyl)-5-(3-fluorophenyl)-2-phenyl-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]2c2ccccc2F)C(=O)N1c1cccc(F)c1.
What is the InChIKey of (3R,3aR,6aS)-3-(2-fluorophenyl)-5-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is NBHWJPUIBACJGY-HKBOAZHASA-N. The full InChI is InChI=1S/C23H16F2N2O3/c24-14-7-6-10-16(13-14)26-22(28)19-20(17-11-4-5-12-18(17)25)27(30-21(19)23(26)29)15-8-2-1-3-9-15/h1-13,19-21H/t19-,20+,21+/m1/s1.
What are the key properties of (3R,3aR,6aS)-3-(2-fluorophenyl)-5-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aR,6aS)-3-(2-fluorophenyl)-5-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 406.39 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-3-(2-fluorophenyl)-5-(3-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98361941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).