(3S,3aS,6aS)-5-(4-fluorophenyl)-2-methyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C17H14FN3O3 — CID 125180690

IUPAC(3S,3aS,6aS)-5-(4-fluorophenyl)-2-methyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCN1O[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@H]1c1cccnc1
InChIInChI=1S/C17H14FN3O3/c1-20-14(10-3-2-8-19-9-10)13-15(24-20)17(23)21(16(13)22)12-6-4-11(18)5-7-12/h2-9,13-15H,1H3/t13-,14+,15-/m0/s1
InChIKeyLOSMVNMKHSPSGL-ZNMIVQPWSA-N
MW327.32 g/mol
LogP1.70
Rot. Bonds2

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

(3S,3aS,6aS)-5-(4-fluorophenyl)-2-methyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 125180690) has the molecular formula C17H14FN3O3 and a molecular weight of 327.32 g/mol. Its IUPAC name is (3S,3aS,6aS)-5-(4-fluorophenyl)-2-methyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aS)-5-(4-fluorophenyl)-2-methyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID125180690
Molecular FormulaC17H14FN3O3
Molecular Weight327.32 g/mol
Exact Mass327.10
IUPAC Name(3S,3aS,6aS)-5-(4-fluorophenyl)-2-methyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCN1O[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@H]1c1cccnc1
InChIInChI=1S/C17H14FN3O3/c1-20-14(10-3-2-8-19-9-10)13-15(24-20)17(23)21(16(13)22)12-6-4-11(18)5-7-12/h2-9,13-15H,1H3/t13-,14+,15-/m0/s1
InChIKeyLOSMVNMKHSPSGL-ZNMIVQPWSA-N
XLogP1.70
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-diphenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 662085
(3S,3aS,6aR)-2-(4-chlorophenyl)-5-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124711976
(3R,3aS,6aS)-2-(4-bromophenyl)-5-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6589752
(3R,3aR,6aR)-5-(4-chlorophenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7460983
(3R,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11888971
(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,3aS,6aR)-5-(4-fluorophenyl)-3-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98347010
11-(4-fluorophenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850327
(3S,3aR,6aR)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124775008
5-naphthalen-1-yl-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3713492
(3R,3aR,6aR)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98131611
(3S,3aR,6aS)-3-(3-fluorophenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2041760

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-5-(4-fluorophenyl)-2-methyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aS)-5-(4-fluorophenyl)-2-methyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 125180690) is (3S,3aS,6aS)-5-(4-fluorophenyl)-2-methyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aS)-5-(4-fluorophenyl)-2-methyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aS)-5-(4-fluorophenyl)-2-methyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CN1O[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@H]1c1cccnc1.
What is the InChIKey of (3S,3aS,6aS)-5-(4-fluorophenyl)-2-methyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is LOSMVNMKHSPSGL-ZNMIVQPWSA-N. The full InChI is InChI=1S/C17H14FN3O3/c1-20-14(10-3-2-8-19-9-10)13-15(24-20)17(23)21(16(13)22)12-6-4-11(18)5-7-12/h2-9,13-15H,1H3/t13-,14+,15-/m0/s1.
What are the key properties of (3S,3aS,6aS)-5-(4-fluorophenyl)-2-methyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aS)-5-(4-fluorophenyl)-2-methyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 327.32 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-5-(4-fluorophenyl)-2-methyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 125180690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).