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

C23H15ClFN3O5 — CID 98362015

IUPAC(3S,3aS,6aS)-3-(4-chloro-3-nitrophenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2[C@H](ON(c3ccccc3)[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1c1ccccc1F
InChIInChI=1S/C23H15ClFN3O5/c24-15-11-10-13(12-18(15)28(31)32)20-19-21(33-27(20)14-6-2-1-3-7-14)23(30)26(22(19)29)17-9-5-4-8-16(17)25/h1-12,19-21H/t19-,20+,21-/m0/s1
InChIKeyYPBYBVVATNWJDL-HBMCJLEFSA-N
MW467.84 g/mol
LogP4.44
Rot. Bonds4

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

(3S,3aS,6aS)-3-(4-chloro-3-nitrophenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98362015) has the molecular formula C23H15ClFN3O5 and a molecular weight of 467.84 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-(4-chloro-3-nitrophenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aS)-3-(4-chloro-3-nitrophenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98362015
Molecular FormulaC23H15ClFN3O5
Molecular Weight467.84 g/mol
Exact Mass467.07
IUPAC Name(3S,3aS,6aS)-3-(4-chloro-3-nitrophenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2[C@H](ON(c3ccccc3)[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1c1ccccc1F
InChIInChI=1S/C23H15ClFN3O5/c24-15-11-10-13(12-18(15)28(31)32)20-19-21(33-27(20)14-6-2-1-3-7-14)23(30)26(22(19)29)17-9-5-4-8-16(17)25/h1-12,19-21H/t19-,20+,21-/m0/s1
InChIKeyYPBYBVVATNWJDL-HBMCJLEFSA-N
XLogP4.44
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.84
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,3aS,6aS)-3-(4-chloro-3-nitrophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 92539809
(3R,3aR,6aR)-5-benzyl-3-(4-chloro-3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27869889
(3S,3aR,6aS)-5-benzyl-3-(4-chloro-3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1422384
(3S,3aS,6aR)-5-(2-chlorophenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100877419
(3R,3aR,6aR)-3-(2,4-dichlorophenyl)-5-(2-fluorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98359767
5-(3-chlorophenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23761281
(3S,3aS,6aR)-5-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2021002
(3R,3aR,6aR)-5-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27835655
(3S,3aS,6aR)-5-(3-chlorophenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100871434
5-(2,4-dichlorophenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2924587
3-(3-bromo-4-fluorophenyl)-5-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 5039274
(3R,3aS,6aR)-5-(2-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27816641

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-3-(4-chloro-3-nitrophenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aS)-3-(4-chloro-3-nitrophenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98362015) is (3S,3aS,6aS)-3-(4-chloro-3-nitrophenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aS)-3-(4-chloro-3-nitrophenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aS)-3-(4-chloro-3-nitrophenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2[C@H](ON(c3ccccc3)[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1c1ccccc1F.
What is the InChIKey of (3S,3aS,6aS)-3-(4-chloro-3-nitrophenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is YPBYBVVATNWJDL-HBMCJLEFSA-N. The full InChI is InChI=1S/C23H15ClFN3O5/c24-15-11-10-13(12-18(15)28(31)32)20-19-21(33-27(20)14-6-2-1-3-7-14)23(30)26(22(19)29)17-9-5-4-8-16(17)25/h1-12,19-21H/t19-,20+,21-/m0/s1.
What are the key properties of (3S,3aS,6aS)-3-(4-chloro-3-nitrophenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aS)-3-(4-chloro-3-nitrophenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 467.84 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-3-(4-chloro-3-nitrophenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98362015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).