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

C28H37FN4O2 — CID 164608823

IUPAC6-fluoro-3-[1-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]butyl]piperidin-4-yl]-1,2-benzoxazole
SMILESCN1CCN(Cc2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1
InChIInChI=1S/C28H37FN4O2/c1-31-15-17-33(18-16-31)21-22-4-7-25(8-5-22)34-19-3-2-12-32-13-10-23(11-14-32)28-26-9-6-24(29)20-27(26)35-30-28/h4-9,20,23H,2-3,10-19,21H2,1H3
InChIKeyNZDANPPRKVYGPL-UHFFFAOYSA-N
MW480.63 g/mol
LogP4.75
Rot. Bonds9

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

6-fluoro-3-[1-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]butyl]piperidin-4-yl]-1,2-benzoxazole (PubChem CID 164608823) has the molecular formula C28H37FN4O2 and a molecular weight of 480.63 g/mol. Its IUPAC name is 6-fluoro-3-[1-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]butyl]piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[1-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]butyl]piperidin-4-yl]-1,2-benzoxazole
PubChem CID164608823
Molecular FormulaC28H37FN4O2
Molecular Weight480.63 g/mol
Exact Mass480.29
IUPAC Name6-fluoro-3-[1-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]butyl]piperidin-4-yl]-1,2-benzoxazole
SMILESCN1CCN(Cc2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1
InChIInChI=1S/C28H37FN4O2/c1-31-15-17-33(18-16-31)21-22-4-7-25(8-5-22)34-19-3-2-12-32-13-10-23(11-14-32)28-26-9-6-24(29)20-27(26)35-30-28/h4-9,20,23H,2-3,10-19,21H2,1H3
InChIKeyNZDANPPRKVYGPL-UHFFFAOYSA-N
XLogP4.75
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 ≤ 54.75
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 6-fluoro-3-[1-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]butyl]piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[1-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]butyl]piperidin-4-yl]-1,2-benzoxazole (CID 164608823) is 6-fluoro-3-[1-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]butyl]piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[1-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]butyl]piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[1-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]butyl]piperidin-4-yl]-1,2-benzoxazole is CN1CCN(Cc2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1.
What is the InChIKey of 6-fluoro-3-[1-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]butyl]piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is NZDANPPRKVYGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O2/c1-31-15-17-33(18-16-31)21-22-4-7-25(8-5-22)34-19-3-2-12-32-13-10-23(11-14-32)28-26-9-6-24(29)20-27(26)35-30-28/h4-9,20,23H,2-3,10-19,21H2,1H3.
What are the key properties of 6-fluoro-3-[1-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]butyl]piperidin-4-yl]-1,2-benzoxazole?
6-fluoro-3-[1-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]butyl]piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 480.63 g/mol, XLogP of 4.75, 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-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]butyl]piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 164608823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).