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

C24H27FN2O3 — CID 100823300

IUPAC(3R,3aS,6aR)-5-(4-fluorophenyl)-3-[(3S)-heptan-3-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCC[C@H](CC)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2ON1c1ccccc1
InChIInChI=1S/C24H27FN2O3/c1-3-5-9-16(4-2)21-20-22(30-27(21)19-10-7-6-8-11-19)24(29)26(23(20)28)18-14-12-17(25)13-15-18/h6-8,10-16,20-22H,3-5,9H2,1-2H3/t16-,20-,21+,22+/m0/s1
InChIKeyXMMKDNVRLXROGB-FBEWHJACSA-N
MW410.49 g/mol
LogP4.72
Rot. Bonds7

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

(3R,3aS,6aR)-5-(4-fluorophenyl)-3-[(3S)-heptan-3-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 100823300) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is (3R,3aS,6aR)-5-(4-fluorophenyl)-3-[(3S)-heptan-3-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aR)-5-(4-fluorophenyl)-3-[(3S)-heptan-3-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID100823300
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name(3R,3aS,6aR)-5-(4-fluorophenyl)-3-[(3S)-heptan-3-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCC[C@H](CC)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2ON1c1ccccc1
InChIInChI=1S/C24H27FN2O3/c1-3-5-9-16(4-2)21-20-22(30-27(21)19-10-7-6-8-11-19)24(29)26(23(20)28)18-14-12-17(25)13-15-18/h6-8,10-16,20-22H,3-5,9H2,1-2H3/t16-,20-,21+,22+/m0/s1
InChIKeyXMMKDNVRLXROGB-FBEWHJACSA-N
XLogP4.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aR,6aS)-3-[(3R)-heptan-3-yl]-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7499593
(3S,3aR,6aS)-3-[(3S)-heptan-3-yl]-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51522810
3-heptan-3-yl-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3473509
(3S,3aR,6aR)-3,5-bis(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7321631
(3S,3aR,6aS)-5-(4-fluorophenyl)-3-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2007411
(3R,3aR,6aR)-3-(4-butoxy-3-ethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27866529
(3S,3aR,6aR)-3-(4-butoxy-3-ethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98359455
(3S,3aR,6aR)-5-(4-ethoxyphenyl)-3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6958546
(3R,3aS,6aS)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27761433
3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2867394
5-(4-butoxyphenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3887400
5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3576414

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-5-(4-fluorophenyl)-3-[(3S)-heptan-3-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aR)-5-(4-fluorophenyl)-3-[(3S)-heptan-3-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 100823300) is (3R,3aS,6aR)-5-(4-fluorophenyl)-3-[(3S)-heptan-3-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aR)-5-(4-fluorophenyl)-3-[(3S)-heptan-3-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aR)-5-(4-fluorophenyl)-3-[(3S)-heptan-3-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCC[C@H](CC)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2ON1c1ccccc1.
What is the InChIKey of (3R,3aS,6aR)-5-(4-fluorophenyl)-3-[(3S)-heptan-3-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is XMMKDNVRLXROGB-FBEWHJACSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-3-5-9-16(4-2)21-20-22(30-27(21)19-10-7-6-8-11-19)24(29)26(23(20)28)18-14-12-17(25)13-15-18/h6-8,10-16,20-22H,3-5,9H2,1-2H3/t16-,20-,21+,22+/m0/s1.
What are the key properties of (3R,3aS,6aR)-5-(4-fluorophenyl)-3-[(3S)-heptan-3-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aR)-5-(4-fluorophenyl)-3-[(3S)-heptan-3-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 410.49 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-5-(4-fluorophenyl)-3-[(3S)-heptan-3-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 100823300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).