(3aS,6aR)-3-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C23H20FN5O5 — CID 98314330

IUPAC(3aS,6aR)-3-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCOc1cccc(-c2nc(CN3N=N[C@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@H]43)c(C)o2)c1OC
InChIInChI=1S/C23H20FN5O5/c1-12-16(25-21(34-12)15-5-4-6-17(32-2)20(15)33-3)11-28-19-18(26-27-28)22(30)29(23(19)31)14-9-7-13(24)8-10-14/h4-10,18-19H,11H2,1-3H3/t18-,19+/m1/s1
InChIKeyVZVIFBOACIHLOY-MOPGFXCFSA-N
MW465.44 g/mol
LogP3.30
Rot. Bonds6

About (3aS,6aR)-3-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aS,6aR)-3-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98314330) has the molecular formula C23H20FN5O5 and a molecular weight of 465.44 g/mol. Its IUPAC name is (3aS,6aR)-3-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-3-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID98314330
Molecular FormulaC23H20FN5O5
Molecular Weight465.44 g/mol
Exact Mass465.14
IUPAC Name(3aS,6aR)-3-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCOc1cccc(-c2nc(CN3N=N[C@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@H]43)c(C)o2)c1OC
InChIInChI=1S/C23H20FN5O5/c1-12-16(25-21(34-12)15-5-4-6-17(32-2)20(15)33-3)11-28-19-18(26-27-28)22(30)29(23(19)31)14-9-7-13(24)8-10-14/h4-10,18-19H,11H2,1-3H3/t18-,19+/m1/s1
InChIKeyVZVIFBOACIHLOY-MOPGFXCFSA-N
XLogP3.30
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3aS,6aR)-3-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione with MolForge

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Related Compounds

(3aR,6aR)-3-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98314328
(3aS,6aR)-3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98314306
(3aS,6aR)-5-(3-chlorophenyl)-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 92707857
(3aS,6aS)-5-(4-chlorophenyl)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 41434730
(3aR,6aS)-3-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245689
(3aR,6aS)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98176027
(3aS,6aR)-5-(4-fluorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245634
(3aR,6aS)-3-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98314268
(3aS,6aS)-3-[(3-bromo-4-methoxyphenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98187055
methyl 3-[[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]methyl]-4-methoxybenzoate
CID 20855415
(3S)-4-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-ethyl-3-methylpiperazin-2-one
CID 25278696
(3aS,6aS)-3-[(2-chloro-4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245578

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aS,6aR)-3-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98314330) is (3aS,6aR)-3-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-3-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aS,6aR)-3-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1cccc(-c2nc(CN3N=N[C@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@H]43)c(C)o2)c1OC.
What is the InChIKey of (3aS,6aR)-3-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is VZVIFBOACIHLOY-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H20FN5O5/c1-12-16(25-21(34-12)15-5-4-6-17(32-2)20(15)33-3)11-28-19-18(26-27-28)22(30)29(23(19)31)14-9-7-13(24)8-10-14/h4-10,18-19H,11H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of (3aS,6aR)-3-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aS,6aR)-3-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 465.44 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98314330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).