(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

C24H19FN2O3 — CID 7730211

IUPAC(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
SMILESCc1ccccc1[C@@H]1[C@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]2ON1c1ccccc1
InChIInChI=1S/C24H19FN2O3/c1-15-8-5-6-13-19(15)21-20-22(30-27(21)17-10-3-2-4-11-17)24(29)26(23(20)28)18-12-7-9-16(25)14-18/h2-14,20-22H,1H3/t20-,21-,22+/m1/s1
InChIKeyVKESDKZNHVDEML-VSKRKVRLSA-N
MW402.43 g/mol
LogP4.19
Rot. Bonds3

About (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

(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 (PubChem CID 7730211) has the molecular formula C24H19FN2O3 and a molecular weight of 402.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7730211
Molecular FormulaC24H19FN2O3
Molecular Weight402.43 g/mol
Exact Mass402.14
IUPAC Name(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
SMILESCc1ccccc1[C@@H]1[C@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]2ON1c1ccccc1
InChIInChI=1S/C24H19FN2O3/c1-15-8-5-6-13-19(15)21-20-22(30-27(21)17-10-3-2-4-11-17)24(29)26(23(20)28)18-12-7-9-16(25)14-18/h2-14,20-22H,1H3/t20-,21-,22+/m1/s1
InChIKeyVKESDKZNHVDEML-VSKRKVRLSA-N
XLogP4.19
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.19
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

(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
(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,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-methylphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7559997
(3S,3aR,6aR)-3-(2-methylphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7559998
(3R,3aS,6aR)-3,5-bis(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2044007
(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
(3R,3aS,6aS)-5-(4-chlorophenyl)-3-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6586644
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,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,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
4-[3-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile
CID 3782385

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccccc1[C@@H]1[C@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]2ON1c1ccccc1.
What is the InChIKey of (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?
The InChIKey is VKESDKZNHVDEML-VSKRKVRLSA-N. The full InChI is InChI=1S/C24H19FN2O3/c1-15-8-5-6-13-19(15)21-20-22(30-27(21)17-10-3-2-4-11-17)24(29)26(23(20)28)18-12-7-9-16(25)14-18/h2-14,20-22H,1H3/t20-,21-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 402.43 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7730211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).