6-fluoro-3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1,2-benzoxazole

C22H21F2N3O2 — CID 13078382

IUPAC6-fluoro-3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1,2-benzoxazole
SMILESFc1ccc2c(CCCN3CCC(c4noc5cc(F)ccc45)CC3)noc2c1
InChIInChI=1S/C22H21F2N3O2/c23-15-3-5-17-19(25-28-20(17)12-15)2-1-9-27-10-7-14(8-11-27)22-18-6-4-16(24)13-21(18)29-26-22/h3-6,12-14H,1-2,7-11H2
InChIKeyMESJFZLEINURAU-UHFFFAOYSA-N
MW397.43 g/mol
LogP5.06
Rot. Bonds5

About 6-fluoro-3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1,2-benzoxazole

6-fluoro-3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1,2-benzoxazole (PubChem CID 13078382) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is 6-fluoro-3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1,2-benzoxazole
PubChem CID13078382
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name6-fluoro-3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1,2-benzoxazole
SMILESFc1ccc2c(CCCN3CCC(c4noc5cc(F)ccc45)CC3)noc2c1
InChIInChI=1S/C22H21F2N3O2/c23-15-3-5-17-19(25-28-20(17)12-15)2-1-9-27-10-7-14(8-11-27)22-18-6-4-16(24)13-21(18)29-26-22/h3-6,12-14H,1-2,7-11H2
InChIKeyMESJFZLEINURAU-UHFFFAOYSA-N
XLogP5.06
TPSA55.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-fluoro-3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1,2-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1,2-benzoxazole (CID 13078382) is 6-fluoro-3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1,2-benzoxazole is Fc1ccc2c(CCCN3CCC(c4noc5cc(F)ccc45)CC3)noc2c1.
What is the InChIKey of 6-fluoro-3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1,2-benzoxazole?
The InChIKey is MESJFZLEINURAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c23-15-3-5-17-19(25-28-20(17)12-15)2-1-9-27-10-7-14(8-11-27)22-18-6-4-16(24)13-21(18)29-26-22/h3-6,12-14H,1-2,7-11H2.
What are the key properties of 6-fluoro-3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1,2-benzoxazole?
6-fluoro-3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1,2-benzoxazole has a molecular weight of 397.43 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1,2-benzoxazole is sourced from PubChem (CID 13078382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).