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

C25H20FN3O7 — CID 6556874

IUPAC(3S,3aR,6aS)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C25H20FN3O7/c1-34-19-12-17(18(29(32)33)13-20(19)35-2)22-21-23(36-28(22)16-6-4-3-5-7-16)25(31)27(24(21)30)15-10-8-14(26)9-11-15/h3-13,21-23H,1-2H3/t21-,22-,23+/m1/s1
InChIKeyFDRVSJNOHWSSMY-ZLNRFVROSA-N
MW493.45 g/mol
LogP3.80
Rot. Bonds6

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

(3S,3aR,6aS)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6556874) has the molecular formula C25H20FN3O7 and a molecular weight of 493.45 g/mol. Its IUPAC name is (3S,3aR,6aS)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aR,6aS)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID6556874
Molecular FormulaC25H20FN3O7
Molecular Weight493.45 g/mol
Exact Mass493.13
IUPAC Name(3S,3aR,6aS)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C25H20FN3O7/c1-34-19-12-17(18(29(32)33)13-20(19)35-2)22-21-23(36-28(22)16-6-4-3-5-7-16)25(31)27(24(21)30)15-10-8-14(26)9-11-15/h3-13,21-23H,1-2H3/t21-,22-,23+/m1/s1
InChIKeyFDRVSJNOHWSSMY-ZLNRFVROSA-N
XLogP3.80
TPSA111.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360524
(3S,3aR,6aS)-5-(4-bromophenyl)-3-(4,5-dimethoxy-2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6557390
(3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27863876
(3S,3aR,6aR)-5-(4-chlorophenyl)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100556284
(3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98361936
(3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360441
(3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98351900
(3R,3aR,6aR)-5-(4-fluorophenyl)-3-(2-nitrophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 99978086
(3S,3aR,6aR)-5-(4-fluorophenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27830963
(3R,3aR,6aR)-3-(5-bromo-2-methoxyphenyl)-5-(4-fluorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360642
(3S,3aR,6aS)-5-(4-fluorophenyl)-2-phenyl-3-(3,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51578292
(3S,3aS,6aR)-3-(2-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40627406

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aR,6aS)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6556874) is (3S,3aR,6aS)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(4-fluorophenyl)-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)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aR,6aS)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (3S,3aR,6aS)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is FDRVSJNOHWSSMY-ZLNRFVROSA-N. The full InChI is InChI=1S/C25H20FN3O7/c1-34-19-12-17(18(29(32)33)13-20(19)35-2)22-21-23(36-28(22)16-6-4-3-5-7-16)25(31)27(24(21)30)15-10-8-14(26)9-11-15/h3-13,21-23H,1-2H3/t21-,22-,23+/m1/s1.
What are the key properties of (3S,3aR,6aS)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aR,6aS)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 493.45 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aS)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6556874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).