4,4-difluoro-2-[[3-[(1R,2R)-2-phenylcyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]isoquinoline-1,3-dione

C21H15F2N3O3 — CID 166400752

IUPAC4,4-difluoro-2-[[3-[(1R,2R)-2-phenylcyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]isoquinoline-1,3-dione
SMILESO=C1c2ccccc2C(F)(F)C(=O)N1Cc1nc([C@@H]2C[C@H]2c2ccccc2)no1
InChIInChI=1S/C21H15F2N3O3/c22-21(23)16-9-5-4-8-13(16)19(27)26(20(21)28)11-17-24-18(25-29-17)15-10-14(15)12-6-2-1-3-7-12/h1-9,14-15H,10-11H2/t14-,15+/m0/s1
InChIKeyRUTMHMSCKIOSPQ-LSDHHAIUSA-N
MW395.37 g/mol
LogP3.62
Rot. Bonds4

About 4,4-difluoro-2-[[3-[(1R,2R)-2-phenylcyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]isoquinoline-1,3-dione

4,4-difluoro-2-[[3-[(1R,2R)-2-phenylcyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]isoquinoline-1,3-dione (PubChem CID 166400752) has the molecular formula C21H15F2N3O3 and a molecular weight of 395.37 g/mol. Its IUPAC name is 4,4-difluoro-2-[[3-[(1R,2R)-2-phenylcyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]isoquinoline-1,3-dione.

Molecular Properties

Compound Name4,4-difluoro-2-[[3-[(1R,2R)-2-phenylcyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]isoquinoline-1,3-dione
PubChem CID166400752
Molecular FormulaC21H15F2N3O3
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name4,4-difluoro-2-[[3-[(1R,2R)-2-phenylcyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]isoquinoline-1,3-dione
SMILESO=C1c2ccccc2C(F)(F)C(=O)N1Cc1nc([C@@H]2C[C@H]2c2ccccc2)no1
InChIInChI=1S/C21H15F2N3O3/c22-21(23)16-9-5-4-8-13(16)19(27)26(20(21)28)11-17-24-18(25-29-17)15-10-14(15)12-6-2-1-3-7-12/h1-9,14-15H,10-11H2/t14-,15+/m0/s1
InChIKeyRUTMHMSCKIOSPQ-LSDHHAIUSA-N
XLogP3.62
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-[[3-[(1R,2R)-2-phenylcyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]isoquinoline-1,3-dione?
The IUPAC name of 4,4-difluoro-2-[[3-[(1R,2R)-2-phenylcyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]isoquinoline-1,3-dione (CID 166400752) is 4,4-difluoro-2-[[3-[(1R,2R)-2-phenylcyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]isoquinoline-1,3-dione.
What is the SMILES notation for 4,4-difluoro-2-[[3-[(1R,2R)-2-phenylcyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]isoquinoline-1,3-dione?
The canonical SMILES for 4,4-difluoro-2-[[3-[(1R,2R)-2-phenylcyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]isoquinoline-1,3-dione is O=C1c2ccccc2C(F)(F)C(=O)N1Cc1nc([C@@H]2C[C@H]2c2ccccc2)no1.
What is the InChIKey of 4,4-difluoro-2-[[3-[(1R,2R)-2-phenylcyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]isoquinoline-1,3-dione?
The InChIKey is RUTMHMSCKIOSPQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H15F2N3O3/c22-21(23)16-9-5-4-8-13(16)19(27)26(20(21)28)11-17-24-18(25-29-17)15-10-14(15)12-6-2-1-3-7-12/h1-9,14-15H,10-11H2/t14-,15+/m0/s1.
What are the key properties of 4,4-difluoro-2-[[3-[(1R,2R)-2-phenylcyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]isoquinoline-1,3-dione?
4,4-difluoro-2-[[3-[(1R,2R)-2-phenylcyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]isoquinoline-1,3-dione has a molecular weight of 395.37 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-[[3-[(1R,2R)-2-phenylcyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]isoquinoline-1,3-dione is sourced from PubChem (CID 166400752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).