(7aS)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C16H14FN3O3 — CID 34062304

IUPAC(7aS)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1[C@@H]2CCCN2C(=O)N1Cc1coc(-c2cccc(F)c2)n1
InChIInChI=1S/C16H14FN3O3/c17-11-4-1-3-10(7-11)14-18-12(9-23-14)8-20-15(21)13-5-2-6-19(13)16(20)22/h1,3-4,7,9,13H,2,5-6,8H2/t13-/m0/s1
InChIKeyIREYXXAUROCPHV-ZDUSSCGKSA-N
MW315.30 g/mol
LogP2.41
Rot. Bonds3

About (7aS)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(7aS)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 34062304) has the molecular formula C16H14FN3O3 and a molecular weight of 315.30 g/mol. Its IUPAC name is (7aS)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aS)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID34062304
Molecular FormulaC16H14FN3O3
Molecular Weight315.30 g/mol
Exact Mass315.10
IUPAC Name(7aS)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1[C@@H]2CCCN2C(=O)N1Cc1coc(-c2cccc(F)c2)n1
InChIInChI=1S/C16H14FN3O3/c17-11-4-1-3-10(7-11)14-18-12(9-23-14)8-20-15(21)13-5-2-6-19(13)16(20)22/h1,3-4,7,9,13H,2,5-6,8H2/t13-/m0/s1
InChIKeyIREYXXAUROCPHV-ZDUSSCGKSA-N
XLogP2.41
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7aS)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aS)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 34062304) is (7aS)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aS)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aS)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1[C@@H]2CCCN2C(=O)N1Cc1coc(-c2cccc(F)c2)n1.
What is the InChIKey of (7aS)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is IREYXXAUROCPHV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H14FN3O3/c17-11-4-1-3-10(7-11)14-18-12(9-23-14)8-20-15(21)13-5-2-6-19(13)16(20)22/h1,3-4,7,9,13H,2,5-6,8H2/t13-/m0/s1.
What are the key properties of (7aS)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7aS)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 315.30 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 34062304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).