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

C26H24FN3O3 — CID 98375952

IUPAC(3R,3aS,6aS)-3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccccc1N1O[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C26H24FN3O3/c1-16-6-4-5-7-21(16)30-23(17-8-12-19(13-9-17)28(2)3)22-24(33-30)26(32)29(25(22)31)20-14-10-18(27)11-15-20/h4-15,22-24H,1-3H3/t22-,23-,24-/m0/s1
InChIKeyOWNXZFIABYXDMT-HJOGWXRNSA-N
MW445.49 g/mol
LogP4.25
Rot. Bonds4

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

(3R,3aS,6aS)-3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98375952) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is (3R,3aS,6aS)-3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aS)-3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98375952
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC Name(3R,3aS,6aS)-3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1ccccc1N1O[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C26H24FN3O3/c1-16-6-4-5-7-21(16)30-23(17-8-12-19(13-9-17)28(2)3)22-24(33-30)26(32)29(25(22)31)20-14-10-18(27)11-15-20/h4-15,22-24H,1-3H3/t22-,23-,24-/m0/s1
InChIKeyOWNXZFIABYXDMT-HJOGWXRNSA-N
XLogP4.25
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R,3aS,6aR)-3-[4-(dimethylamino)phenyl]-5-(4-ethoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 984643
(3R,3aR,6aR)-3-[4-(dimethylamino)phenyl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 99735447
ethyl 4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-2-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 124710985
(3S,3aR,6aR)-3,5-bis(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7321631
4-[(3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
CID 51656438
5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3576414
(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
(3R,3aR,6aR)-2-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]-3-[4-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98375722
(3R,3aS,6aR)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 986938
3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2867394
(3R,3aR,6aR)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98131611
(3S,3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 987210

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aS)-3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98375952) is (3R,3aS,6aS)-3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aS)-3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aS)-3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccccc1N1O[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]1c1ccc(N(C)C)cc1.
What is the InChIKey of (3R,3aS,6aS)-3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is OWNXZFIABYXDMT-HJOGWXRNSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-16-6-4-5-7-21(16)30-23(17-8-12-19(13-9-17)28(2)3)22-24(33-30)26(32)29(25(22)31)20-14-10-18(27)11-15-20/h4-15,22-24H,1-3H3/t22-,23-,24-/m0/s1.
What are the key properties of (3R,3aS,6aS)-3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aS)-3-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 445.49 g/mol, XLogP of 4.25, 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-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98375952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).