[4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate

C25H19FN2O5 — CID 6969365

IUPAC[4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(F)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1
InChIInChI=1S/C25H19FN2O5/c1-15(29)32-20-13-11-18(12-14-20)27-24(30)21-22(16-7-9-17(26)10-8-16)28(33-23(21)25(27)31)19-5-3-2-4-6-19/h2-14,21-23H,1H3/t21-,22-,23-/m1/s1
InChIKeyUVAZWQPBCIEZCG-DNVJHFABSA-N
MW446.43 g/mol
LogP3.80
Rot. Bonds4

About [4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate

[4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate (PubChem CID 6969365) has the molecular formula C25H19FN2O5 and a molecular weight of 446.43 g/mol. Its IUPAC name is [4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate
PubChem CID6969365
Molecular FormulaC25H19FN2O5
Molecular Weight446.43 g/mol
Exact Mass446.13
IUPAC Name[4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(F)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1
InChIInChI=1S/C25H19FN2O5/c1-15(29)32-20-13-11-18(12-14-20)27-24(30)21-22(16-7-9-17(26)10-8-16)28(33-23(21)25(27)31)19-5-3-2-4-6-19/h2-14,21-23H,1H3/t21-,22-,23-/m1/s1
InChIKeyUVAZWQPBCIEZCG-DNVJHFABSA-N
XLogP3.80
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate with MolForge

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Related Compounds

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
(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
(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
(3S,3aR,6aR)-5-(4-ethoxyphenyl)-3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6958546
[4-[(3S,3aR,6aR)-2-(4-chlorophenyl)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
CID 100819128
(3S,3aR,6aR)-5-(4-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51457822
(3S,3aR,6aS)-3,5-bis(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1043935
(3R,3aR,6aS)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11897229
[4-[(3S,3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
CID 98172166
(3S,3aR,6aS)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11918404
(3S,3aR,6aR)-2-(4-methoxyphenyl)-3,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7428662

Frequently Asked Questions

What is the IUPAC name of [4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate?
The IUPAC name of [4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate (CID 6969365) is [4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate?
The canonical SMILES for [4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(F)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1.
What is the InChIKey of [4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate?
The InChIKey is UVAZWQPBCIEZCG-DNVJHFABSA-N. The full InChI is InChI=1S/C25H19FN2O5/c1-15(29)32-20-13-11-18(12-14-20)27-24(30)21-22(16-7-9-17(26)10-8-16)28(33-23(21)25(27)31)19-5-3-2-4-6-19/h2-14,21-23H,1H3/t21-,22-,23-/m1/s1.
What are the key properties of [4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate?
[4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate has a molecular weight of 446.43 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S,3aR,6aR)-3-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate is sourced from PubChem (CID 6969365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).