5-fluoro-4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione

C22H19F2N3O3 — CID 67691940

IUPAC5-fluoro-4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c1ccc(F)c2CCN1CCC(c2onc3cc(F)ccc23)CC1
InChIInChI=1S/C22H19F2N3O3/c23-13-1-2-15-18(11-13)26-30-20(15)12-5-8-27(9-6-12)10-7-14-17(24)4-3-16-19(14)22(29)25-21(16)28/h1-4,11-12H,5-10H2,(H,25,28,29)
InChIKeyCFSPBDPEKUVYCE-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.41
Rot. Bonds4

About 5-fluoro-4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione

5-fluoro-4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 67691940) has the molecular formula C22H19F2N3O3 and a molecular weight of 411.41 g/mol. Its IUPAC name is 5-fluoro-4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-fluoro-4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID67691940
Molecular FormulaC22H19F2N3O3
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name5-fluoro-4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c1ccc(F)c2CCN1CCC(c2onc3cc(F)ccc23)CC1
InChIInChI=1S/C22H19F2N3O3/c23-13-1-2-15-18(11-13)26-30-20(15)12-5-8-27(9-6-12)10-7-14-17(24)4-3-16-19(14)22(29)25-21(16)28/h1-4,11-12H,5-10H2,(H,25,28,29)
InChIKeyCFSPBDPEKUVYCE-UHFFFAOYSA-N
XLogP3.41
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
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 5-fluoro-4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 5-fluoro-4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione (CID 67691940) is 5-fluoro-4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 5-fluoro-4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 5-fluoro-4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione is O=C1NC(=O)c2c1ccc(F)c2CCN1CCC(c2onc3cc(F)ccc23)CC1.
What is the InChIKey of 5-fluoro-4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is CFSPBDPEKUVYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O3/c23-13-1-2-15-18(11-13)26-30-20(15)12-5-8-27(9-6-12)10-7-14-17(24)4-3-16-19(14)22(29)25-21(16)28/h1-4,11-12H,5-10H2,(H,25,28,29).
What are the key properties of 5-fluoro-4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione?
5-fluoro-4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 411.41 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 67691940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).