(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

C26H23FN2O6 — CID 27830963

IUPAC(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
SMILESCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC
InChIInChI=1S/C26H23FN2O6/c1-32-19-14-13-18(22(33-2)23(19)34-3)21-20-24(35-29(21)17-7-5-4-6-8-17)26(31)28(25(20)30)16-11-9-15(27)10-12-16/h4-14,20-21,24H,1-3H3/t20-,21-,24-/m1/s1
InChIKeyCPFPTKVDOSSGQS-PQNGQFLHSA-N
MW478.48 g/mol
LogP3.90
Rot. Bonds6

About (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

(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 (PubChem CID 27830963) has the molecular formula C26H23FN2O6 and a molecular weight of 478.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID27830963
Molecular FormulaC26H23FN2O6
Molecular Weight478.48 g/mol
Exact Mass478.15
IUPAC Name(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
SMILESCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC
InChIInChI=1S/C26H23FN2O6/c1-32-19-14-13-18(22(33-2)23(19)34-3)21-20-24(35-29(21)17-7-5-4-6-8-17)26(31)28(25(20)30)16-11-9-15(27)10-12-16/h4-14,20-21,24H,1-3H3/t20-,21-,24-/m1/s1
InChIKeyCPFPTKVDOSSGQS-PQNGQFLHSA-N
XLogP3.90
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

5-(3-fluorophenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3588565
(3R,3aR,6aS)-5-(4-methylphenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2002708
(3S,3aR,6aR)-5-(3-methoxyphenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98361799
(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
(3S,3aR,6aR)-5-(4-butoxyphenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124773692
(3S,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98184674
(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
(3R,3aS,6aS)-5-(2-ethoxyphenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528738
(3S,3aR,6aR)-5-(3-ethoxyphenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124774090
(3S,3aS,6aS)-3-(2-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7182392
(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
6-[(3S,3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2,3-dimethoxybenzoic acid
CID 98352740

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC.
What is the InChIKey of (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?
The InChIKey is CPFPTKVDOSSGQS-PQNGQFLHSA-N. The full InChI is InChI=1S/C26H23FN2O6/c1-32-19-14-13-18(22(33-2)23(19)34-3)21-20-24(35-29(21)17-7-5-4-6-8-17)26(31)28(25(20)30)16-11-9-15(27)10-12-16/h4-14,20-21,24H,1-3H3/t20-,21-,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 478.48 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 27830963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).