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

C28H37FN4O2 — CID 164610352

IUPAC6-fluoro-3-[1-[3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
SMILESCN1CCN(CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1
InChIInChI=1S/C28H37FN4O2/c1-31-16-18-33(19-17-31)13-9-22-3-6-25(7-4-22)34-20-2-12-32-14-10-23(11-15-32)28-26-8-5-24(29)21-27(26)35-30-28/h3-8,21,23H,2,9-20H2,1H3
InChIKeyQQICDAPFTVTGQB-UHFFFAOYSA-N
MW480.63 g/mol
LogP4.41
Rot. Bonds9

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

6-fluoro-3-[1-[3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole (PubChem CID 164610352) has the molecular formula C28H37FN4O2 and a molecular weight of 480.63 g/mol. Its IUPAC name is 6-fluoro-3-[1-[3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[1-[3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
PubChem CID164610352
Molecular FormulaC28H37FN4O2
Molecular Weight480.63 g/mol
Exact Mass480.29
IUPAC Name6-fluoro-3-[1-[3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
SMILESCN1CCN(CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1
InChIInChI=1S/C28H37FN4O2/c1-31-16-18-33(19-17-31)13-9-22-3-6-25(7-4-22)34-20-2-12-32-14-10-23(11-15-32)28-26-8-5-24(29)21-27(26)35-30-28/h3-8,21,23H,2,9-20H2,1H3
InChIKeyQQICDAPFTVTGQB-UHFFFAOYSA-N
XLogP4.41
TPSA44.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.41
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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Related Compounds

CID 71360
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CID 3037308
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CID 11742411
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CID 57339700
CID 57339700
CID 57339701
CID 57339701
CID 9892291
CID 9892291
CID 10455211
CID 10455211
CID 57334255
CID 57334255
CID 57334707
CID 57334707
CID 71681209
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CID 135339817
CID 135339817

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-[3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[1-[3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole (CID 164610352) is 6-fluoro-3-[1-[3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[1-[3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[1-[3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole is CN1CCN(CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1.
What is the InChIKey of 6-fluoro-3-[1-[3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is QQICDAPFTVTGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O2/c1-31-16-18-33(19-17-31)13-9-22-3-6-25(7-4-22)34-20-2-12-32-14-10-23(11-15-32)28-26-8-5-24(29)21-27(26)35-30-28/h3-8,21,23H,2,9-20H2,1H3.
What are the key properties of 6-fluoro-3-[1-[3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole?
6-fluoro-3-[1-[3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 480.63 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-[3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 164610352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).