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

C30H30FN3O3 — CID 122196385

IUPAC3-[1-[3-[4-[1-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESCC(c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1)c1nc2ccccc2o1
InChIInChI=1S/C30H30FN3O3/c1-20(30-32-26-5-2-3-6-27(26)36-30)21-7-10-24(11-8-21)35-18-4-15-34-16-13-22(14-17-34)29-25-12-9-23(31)19-28(25)37-33-29/h2-3,5-12,19-20,22H,4,13-18H2,1H3
InChIKeyTVMSDNWCQAGRCR-UHFFFAOYSA-N
MW499.59 g/mol
LogP6.91
Rot. Bonds8

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

3-[1-[3-[4-[1-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (PubChem CID 122196385) has the molecular formula C30H30FN3O3 and a molecular weight of 499.59 g/mol. Its IUPAC name is 3-[1-[3-[4-[1-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[1-[3-[4-[1-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
PubChem CID122196385
Molecular FormulaC30H30FN3O3
Molecular Weight499.59 g/mol
Exact Mass499.23
IUPAC Name3-[1-[3-[4-[1-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESCC(c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1)c1nc2ccccc2o1
InChIInChI=1S/C30H30FN3O3/c1-20(30-32-26-5-2-3-6-27(26)36-30)21-7-10-24(11-8-21)35-18-4-15-34-16-13-22(14-17-34)29-25-12-9-23(31)19-28(25)37-33-29/h2-3,5-12,19-20,22H,4,13-18H2,1H3
InChIKeyTVMSDNWCQAGRCR-UHFFFAOYSA-N
XLogP6.91
TPSA64.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[1-[3-[4-[1-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[1-[3-[4-[1-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (CID 122196385) is 3-[1-[3-[4-[1-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[1-[3-[4-[1-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[1-[3-[4-[1-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is CC(c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1)c1nc2ccccc2o1.
What is the InChIKey of 3-[1-[3-[4-[1-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The InChIKey is TVMSDNWCQAGRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O3/c1-20(30-32-26-5-2-3-6-27(26)36-30)21-7-10-24(11-8-21)35-18-4-15-34-16-13-22(14-17-34)29-25-12-9-23(31)19-28(25)37-33-29/h2-3,5-12,19-20,22H,4,13-18H2,1H3.
What are the key properties of 3-[1-[3-[4-[1-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
3-[1-[3-[4-[1-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole has a molecular weight of 499.59 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[4-[1-(1,3-benzoxazol-2-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 122196385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).