(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

C23H15FN4O7 — CID 99978086

IUPAC(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
SMILESO=C1[C@H]2[C@@H](ON(c3cccc([N+](=O)[O-])c3)[C@H]2c2ccccc2[N+](=O)[O-])C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C23H15FN4O7/c24-13-8-10-14(11-9-13)25-22(29)19-20(17-6-1-2-7-18(17)28(33)34)26(35-21(19)23(25)30)15-4-3-5-16(12-15)27(31)32/h1-12,19-21H/t19-,20+,21-/m1/s1
InChIKeyBNEXLFTYXKUVTR-QHAWAJNXSA-N
MW478.39 g/mol
LogP3.69
Rot. Bonds5

About (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

(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 (PubChem CID 99978086) has the molecular formula C23H15FN4O7 and a molecular weight of 478.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99978086
Molecular FormulaC23H15FN4O7
Molecular Weight478.39 g/mol
Exact Mass478.09
IUPAC Name(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
SMILESO=C1[C@H]2[C@@H](ON(c3cccc([N+](=O)[O-])c3)[C@H]2c2ccccc2[N+](=O)[O-])C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C23H15FN4O7/c24-13-8-10-14(11-9-13)25-22(29)19-20(17-6-1-2-7-18(17)28(33)34)26(35-21(19)23(25)30)15-4-3-5-16(12-15)27(31)32/h1-12,19-21H/t19-,20+,21-/m1/s1
InChIKeyBNEXLFTYXKUVTR-QHAWAJNXSA-N
XLogP3.69
TPSA136.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 53.69
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,6aS)-3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6557359
(3R,3aR,6aS)-5-(4-fluorophenyl)-3-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1423868
5-(4-fluorophenyl)-3-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4526918
(3S,3aR,6aR)-3-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124770558
(3R,3aR,6aS)-3-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98171483
(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,6aR)-2-(3-nitrophenyl)-3,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98358407
(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
(3R,3aR,6aS)-5-(4-methylphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98177934
(3S,3aS,6aR)-5-(4-chlorophenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100866455
(3R,3aS,6aR)-5-(4-chlorophenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27816736
(3S,3aS,6aS)-3-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6557217

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@H]2[C@@H](ON(c3cccc([N+](=O)[O-])c3)[C@H]2c2ccccc2[N+](=O)[O-])C(=O)N1c1ccc(F)cc1.
What is the InChIKey of (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?
The InChIKey is BNEXLFTYXKUVTR-QHAWAJNXSA-N. The full InChI is InChI=1S/C23H15FN4O7/c24-13-8-10-14(11-9-13)25-22(29)19-20(17-6-1-2-7-18(17)28(33)34)26(35-21(19)23(25)30)15-4-3-5-16(12-15)27(31)32/h1-12,19-21H/t19-,20+,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 478.39 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99978086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).