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

C22H21F2N3O2 — CID 13078380

IUPAC5-fluoro-3-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
SMILESFc1ccc2c(CCCN3CCC(c4noc5ccc(F)cc45)CC3)noc2c1
InChIInChI=1S/C22H21F2N3O2/c23-15-4-6-20-18(12-15)22(26-28-20)14-7-10-27(11-8-14)9-1-2-19-17-5-3-16(24)13-21(17)29-25-19/h3-6,12-14H,1-2,7-11H2
InChIKeyABDBYYMJZZOJRY-UHFFFAOYSA-N
MW397.43 g/mol
LogP5.06
Rot. Bonds5

About 5-fluoro-3-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole

5-fluoro-3-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole (PubChem CID 13078380) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is 5-fluoro-3-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name5-fluoro-3-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
PubChem CID13078380
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name5-fluoro-3-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
SMILESFc1ccc2c(CCCN3CCC(c4noc5ccc(F)cc45)CC3)noc2c1
InChIInChI=1S/C22H21F2N3O2/c23-15-4-6-20-18(12-15)22(26-28-20)14-7-10-27(11-8-14)9-1-2-19-17-5-3-16(24)13-21(17)29-25-19/h3-6,12-14H,1-2,7-11H2
InChIKeyABDBYYMJZZOJRY-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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 5-fluoro-3-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole (CID 13078380) is 5-fluoro-3-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 5-fluoro-3-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 5-fluoro-3-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole is Fc1ccc2c(CCCN3CCC(c4noc5ccc(F)cc45)CC3)noc2c1.
What is the InChIKey of 5-fluoro-3-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is ABDBYYMJZZOJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c23-15-4-6-20-18(12-15)22(26-28-20)14-7-10-27(11-8-14)9-1-2-19-17-5-3-16(24)13-21(17)29-25-19/h3-6,12-14H,1-2,7-11H2.
What are the key properties of 5-fluoro-3-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole?
5-fluoro-3-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-yl]-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 5-fluoro-3-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 13078380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).