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

C23H23F2N3O — CID 46830412

IUPAC6-fluoro-3-[1-[3-(6-fluoroindol-1-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCn4ccc5ccc(F)cc54)CC3)noc2c1
InChIInChI=1S/C23H23F2N3O/c24-18-3-2-16-8-13-28(21(16)14-18)10-1-9-27-11-6-17(7-12-27)23-20-5-4-19(25)15-22(20)29-26-23/h2-5,8,13-15,17H,1,6-7,9-12H2
InChIKeyOWKQAFPDWQIEPD-UHFFFAOYSA-N
MW395.45 g/mol
LogP5.33
Rot. Bonds5

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

6-fluoro-3-[1-[3-(6-fluoroindol-1-yl)propyl]piperidin-4-yl]-1,2-benzoxazole (PubChem CID 46830412) has the molecular formula C23H23F2N3O and a molecular weight of 395.45 g/mol. Its IUPAC name is 6-fluoro-3-[1-[3-(6-fluoroindol-1-yl)propyl]piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[1-[3-(6-fluoroindol-1-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
PubChem CID46830412
Molecular FormulaC23H23F2N3O
Molecular Weight395.45 g/mol
Exact Mass395.18
IUPAC Name6-fluoro-3-[1-[3-(6-fluoroindol-1-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCn4ccc5ccc(F)cc54)CC3)noc2c1
InChIInChI=1S/C23H23F2N3O/c24-18-3-2-16-8-13-28(21(16)14-18)10-1-9-27-11-6-17(7-12-27)23-20-5-4-19(25)15-22(20)29-26-23/h2-5,8,13-15,17H,1,6-7,9-12H2
InChIKeyOWKQAFPDWQIEPD-UHFFFAOYSA-N
XLogP5.33
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.45
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-[3-(6-fluoroindol-1-yl)propyl]piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[1-[3-(6-fluoroindol-1-yl)propyl]piperidin-4-yl]-1,2-benzoxazole (CID 46830412) is 6-fluoro-3-[1-[3-(6-fluoroindol-1-yl)propyl]piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[1-[3-(6-fluoroindol-1-yl)propyl]piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[1-[3-(6-fluoroindol-1-yl)propyl]piperidin-4-yl]-1,2-benzoxazole is Fc1ccc2c(C3CCN(CCCn4ccc5ccc(F)cc54)CC3)noc2c1.
What is the InChIKey of 6-fluoro-3-[1-[3-(6-fluoroindol-1-yl)propyl]piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is OWKQAFPDWQIEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O/c24-18-3-2-16-8-13-28(21(16)14-18)10-1-9-27-11-6-17(7-12-27)23-20-5-4-19(25)15-22(20)29-26-23/h2-5,8,13-15,17H,1,6-7,9-12H2.
What are the key properties of 6-fluoro-3-[1-[3-(6-fluoroindol-1-yl)propyl]piperidin-4-yl]-1,2-benzoxazole?
6-fluoro-3-[1-[3-(6-fluoroindol-1-yl)propyl]piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 395.45 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-[3-(6-fluoroindol-1-yl)propyl]piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 46830412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).