6-fluoro-3-[1-(4-pyrrolo[2,3-b]pyridin-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole

C23H25FN4O — CID 66801459

IUPAC6-fluoro-3-[1-(4-pyrrolo[2,3-b]pyridin-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCCn4ccc5cccnc54)CC3)noc2c1
InChIInChI=1S/C23H25FN4O/c24-19-5-6-20-21(16-19)29-26-22(20)17-7-13-27(14-8-17)11-1-2-12-28-15-9-18-4-3-10-25-23(18)28/h3-6,9-10,15-17H,1-2,7-8,11-14H2
InChIKeyVXAFHGXUVZWROV-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.98
Rot. Bonds6

About 6-fluoro-3-[1-(4-pyrrolo[2,3-b]pyridin-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole

6-fluoro-3-[1-(4-pyrrolo[2,3-b]pyridin-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole (PubChem CID 66801459) has the molecular formula C23H25FN4O and a molecular weight of 392.48 g/mol. Its IUPAC name is 6-fluoro-3-[1-(4-pyrrolo[2,3-b]pyridin-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[1-(4-pyrrolo[2,3-b]pyridin-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
PubChem CID66801459
Molecular FormulaC23H25FN4O
Molecular Weight392.48 g/mol
Exact Mass392.20
IUPAC Name6-fluoro-3-[1-(4-pyrrolo[2,3-b]pyridin-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCCn4ccc5cccnc54)CC3)noc2c1
InChIInChI=1S/C23H25FN4O/c24-19-5-6-20-21(16-19)29-26-22(20)17-7-13-27(14-8-17)11-1-2-12-28-15-9-18-4-3-10-25-23(18)28/h3-6,9-10,15-17H,1-2,7-8,11-14H2
InChIKeyVXAFHGXUVZWROV-UHFFFAOYSA-N
XLogP4.98
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-pyrrolo[2,3-b]pyridin-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[1-(4-pyrrolo[2,3-b]pyridin-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole (CID 66801459) is 6-fluoro-3-[1-(4-pyrrolo[2,3-b]pyridin-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[1-(4-pyrrolo[2,3-b]pyridin-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[1-(4-pyrrolo[2,3-b]pyridin-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole is Fc1ccc2c(C3CCN(CCCCn4ccc5cccnc54)CC3)noc2c1.
What is the InChIKey of 6-fluoro-3-[1-(4-pyrrolo[2,3-b]pyridin-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is VXAFHGXUVZWROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O/c24-19-5-6-20-21(16-19)29-26-22(20)17-7-13-27(14-8-17)11-1-2-12-28-15-9-18-4-3-10-25-23(18)28/h3-6,9-10,15-17H,1-2,7-8,11-14H2.
What are the key properties of 6-fluoro-3-[1-(4-pyrrolo[2,3-b]pyridin-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole?
6-fluoro-3-[1-(4-pyrrolo[2,3-b]pyridin-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 392.48 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-(4-pyrrolo[2,3-b]pyridin-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 66801459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).