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

C24H17ClFN3O6 — CID 100866992

IUPAC(3S,3aS,6aR)-3-(2-chloro-6-fluorophenyl)-5-(3-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1cccc(N2C(=O)[C@H]3[C@@H](c4c(F)cccc4Cl)N(c4cccc([N+](=O)[O-])c4)O[C@H]3C2=O)c1
InChIInChI=1S/C24H17ClFN3O6/c1-34-16-8-3-5-13(12-16)27-23(30)20-21(19-17(25)9-4-10-18(19)26)28(35-22(20)24(27)31)14-6-2-7-15(11-14)29(32)33/h2-12,20-22H,1H3/t20-,21+,22+/m0/s1
InChIKeyXFTLROUOYLTKNN-BHDDXSALSA-N
MW497.87 g/mol
LogP4.45
Rot. Bonds5

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

(3S,3aS,6aR)-3-(2-chloro-6-fluorophenyl)-5-(3-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 100866992) has the molecular formula C24H17ClFN3O6 and a molecular weight of 497.87 g/mol. Its IUPAC name is (3S,3aS,6aR)-3-(2-chloro-6-fluorophenyl)-5-(3-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aR)-3-(2-chloro-6-fluorophenyl)-5-(3-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID100866992
Molecular FormulaC24H17ClFN3O6
Molecular Weight497.87 g/mol
Exact Mass497.08
IUPAC Name(3S,3aS,6aR)-3-(2-chloro-6-fluorophenyl)-5-(3-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1cccc(N2C(=O)[C@H]3[C@@H](c4c(F)cccc4Cl)N(c4cccc([N+](=O)[O-])c4)O[C@H]3C2=O)c1
InChIInChI=1S/C24H17ClFN3O6/c1-34-16-8-3-5-13(12-16)27-23(30)20-21(19-17(25)9-4-10-18(19)26)28(35-22(20)24(27)31)14-6-2-7-15(11-14)29(32)33/h2-12,20-22H,1H3/t20-,21+,22+/m0/s1
InChIKeyXFTLROUOYLTKNN-BHDDXSALSA-N
XLogP4.45
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.87
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(3S,3aR,6aR)-2-(4-chlorophenyl)-5-(3-methoxyphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124817238
(3R,3aR,6aR)-2-(4-chlorophenyl)-5-(3-methoxyphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124524773
(3S,3aR,6aR)-5-(4-bromophenyl)-3-(3-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98359853
(3S,3aR,6aR)-3-(2-chloro-6-fluorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528885
(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,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,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
(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
(3S,3aS,6aR)-5-(3-chlorophenyl)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100823594
(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,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 98170316

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-3-(2-chloro-6-fluorophenyl)-5-(3-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aR)-3-(2-chloro-6-fluorophenyl)-5-(3-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 100866992) is (3S,3aS,6aR)-3-(2-chloro-6-fluorophenyl)-5-(3-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aR)-3-(2-chloro-6-fluorophenyl)-5-(3-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aR)-3-(2-chloro-6-fluorophenyl)-5-(3-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cccc(N2C(=O)[C@H]3[C@@H](c4c(F)cccc4Cl)N(c4cccc([N+](=O)[O-])c4)O[C@H]3C2=O)c1.
What is the InChIKey of (3S,3aS,6aR)-3-(2-chloro-6-fluorophenyl)-5-(3-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is XFTLROUOYLTKNN-BHDDXSALSA-N. The full InChI is InChI=1S/C24H17ClFN3O6/c1-34-16-8-3-5-13(12-16)27-23(30)20-21(19-17(25)9-4-10-18(19)26)28(35-22(20)24(27)31)14-6-2-7-15(11-14)29(32)33/h2-12,20-22H,1H3/t20-,21+,22+/m0/s1.
What are the key properties of (3S,3aS,6aR)-3-(2-chloro-6-fluorophenyl)-5-(3-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aR)-3-(2-chloro-6-fluorophenyl)-5-(3-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 497.87 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-3-(2-chloro-6-fluorophenyl)-5-(3-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 100866992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).