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

C24H25F2N3O — CID 46830415

IUPAC6-fluoro-3-[1-[4-(6-fluoroindol-1-yl)butyl]piperidin-4-yl]-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCCn4ccc5ccc(F)cc54)CC3)noc2c1
InChIInChI=1S/C24H25F2N3O/c25-19-4-3-17-9-14-29(22(17)15-19)11-2-1-10-28-12-7-18(8-13-28)24-21-6-5-20(26)16-23(21)30-27-24/h3-6,9,14-16,18H,1-2,7-8,10-13H2
InChIKeyPRZZKJIFDAPTPK-UHFFFAOYSA-N
MW409.48 g/mol
LogP5.72
Rot. Bonds6

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

6-fluoro-3-[1-[4-(6-fluoroindol-1-yl)butyl]piperidin-4-yl]-1,2-benzoxazole (PubChem CID 46830415) has the molecular formula C24H25F2N3O and a molecular weight of 409.48 g/mol. Its IUPAC name is 6-fluoro-3-[1-[4-(6-fluoroindol-1-yl)butyl]piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[1-[4-(6-fluoroindol-1-yl)butyl]piperidin-4-yl]-1,2-benzoxazole
PubChem CID46830415
Molecular FormulaC24H25F2N3O
Molecular Weight409.48 g/mol
Exact Mass409.20
IUPAC Name6-fluoro-3-[1-[4-(6-fluoroindol-1-yl)butyl]piperidin-4-yl]-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCCn4ccc5ccc(F)cc54)CC3)noc2c1
InChIInChI=1S/C24H25F2N3O/c25-19-4-3-17-9-14-29(22(17)15-19)11-2-1-10-28-12-7-18(8-13-28)24-21-6-5-20(26)16-23(21)30-27-24/h3-6,9,14-16,18H,1-2,7-8,10-13H2
InChIKeyPRZZKJIFDAPTPK-UHFFFAOYSA-N
XLogP5.72
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.48
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-[4-(6-fluoroindol-1-yl)butyl]piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[1-[4-(6-fluoroindol-1-yl)butyl]piperidin-4-yl]-1,2-benzoxazole (CID 46830415) is 6-fluoro-3-[1-[4-(6-fluoroindol-1-yl)butyl]piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[1-[4-(6-fluoroindol-1-yl)butyl]piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[1-[4-(6-fluoroindol-1-yl)butyl]piperidin-4-yl]-1,2-benzoxazole is Fc1ccc2c(C3CCN(CCCCn4ccc5ccc(F)cc54)CC3)noc2c1.
What is the InChIKey of 6-fluoro-3-[1-[4-(6-fluoroindol-1-yl)butyl]piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is PRZZKJIFDAPTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O/c25-19-4-3-17-9-14-29(22(17)15-19)11-2-1-10-28-12-7-18(8-13-28)24-21-6-5-20(26)16-23(21)30-27-24/h3-6,9,14-16,18H,1-2,7-8,10-13H2.
What are the key properties of 6-fluoro-3-[1-[4-(6-fluoroindol-1-yl)butyl]piperidin-4-yl]-1,2-benzoxazole?
6-fluoro-3-[1-[4-(6-fluoroindol-1-yl)butyl]piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 409.48 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-[4-(6-fluoroindol-1-yl)butyl]piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 46830415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).