[(3S)-3-[(4-fluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol

C21H22FN3O — CID 95209537

IUPAC[(3S)-3-[(4-fluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol
SMILESOC[C@]1(Cc2ccc(F)cc2)CCCN(c2cnc3ccccc3n2)C1
InChIInChI=1S/C21H22FN3O/c22-17-8-6-16(7-9-17)12-21(15-26)10-3-11-25(14-21)20-13-23-18-4-1-2-5-19(18)24-20/h1-2,4-9,13,26H,3,10-12,14-15H2/t21-/m0/s1
InChIKeyJUUWNBHZSWRYLS-NRFANRHFSA-N
MW351.43 g/mol
LogP3.59
Rot. Bonds4

About [(3S)-3-[(4-fluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol

[(3S)-3-[(4-fluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol (PubChem CID 95209537) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is [(3S)-3-[(4-fluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-3-[(4-fluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol
PubChem CID95209537
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name[(3S)-3-[(4-fluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol
SMILESOC[C@]1(Cc2ccc(F)cc2)CCCN(c2cnc3ccccc3n2)C1
InChIInChI=1S/C21H22FN3O/c22-17-8-6-16(7-9-17)12-21(15-26)10-3-11-25(14-21)20-13-23-18-4-1-2-5-19(18)24-20/h1-2,4-9,13,26H,3,10-12,14-15H2/t21-/m0/s1
InChIKeyJUUWNBHZSWRYLS-NRFANRHFSA-N
XLogP3.59
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-fluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol?
The IUPAC name of [(3S)-3-[(4-fluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol (CID 95209537) is [(3S)-3-[(4-fluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol.
What is the SMILES notation for [(3S)-3-[(4-fluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol?
The canonical SMILES for [(3S)-3-[(4-fluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol is OC[C@]1(Cc2ccc(F)cc2)CCCN(c2cnc3ccccc3n2)C1.
What is the InChIKey of [(3S)-3-[(4-fluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol?
The InChIKey is JUUWNBHZSWRYLS-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22FN3O/c22-17-8-6-16(7-9-17)12-21(15-26)10-3-11-25(14-21)20-13-23-18-4-1-2-5-19(18)24-20/h1-2,4-9,13,26H,3,10-12,14-15H2/t21-/m0/s1.
What are the key properties of [(3S)-3-[(4-fluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol?
[(3S)-3-[(4-fluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol has a molecular weight of 351.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4-fluorophenyl)methyl]-1-quinoxalin-2-ylpiperidin-3-yl]methanol is sourced from PubChem (CID 95209537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).