[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone

C18H25FN2O2 — CID 124589559

IUPAC[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
SMILESC[C@H]1CN(C(=O)C2(c3cccc(F)c3)CCOCC2)C[C@H](C)N1
InChIInChI=1S/C18H25FN2O2/c1-13-11-21(12-14(2)20-13)17(22)18(6-8-23-9-7-18)15-4-3-5-16(19)10-15/h3-5,10,13-14,20H,6-9,11-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyAEMMLUAJOLOHEF-KBPBESRZSA-N
MW320.41 g/mol
LogP2.08
Rot. Bonds2

About [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone

[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone (PubChem CID 124589559) has the molecular formula C18H25FN2O2 and a molecular weight of 320.41 g/mol. Its IUPAC name is [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone.

Molecular Properties

Compound Name[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
PubChem CID124589559
Molecular FormulaC18H25FN2O2
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Name[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
SMILESC[C@H]1CN(C(=O)C2(c3cccc(F)c3)CCOCC2)C[C@H](C)N1
InChIInChI=1S/C18H25FN2O2/c1-13-11-21(12-14(2)20-13)17(22)18(6-8-23-9-7-18)15-4-3-5-16(19)10-15/h3-5,10,13-14,20H,6-9,11-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyAEMMLUAJOLOHEF-KBPBESRZSA-N
XLogP2.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone with MolForge

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 120658609
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 71976708
(2R)-4-[4-(3-fluorophenyl)oxane-4-carbonyl]morpholine-2-carboxylic acid
CID 125150565
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 120749541
[1-(3-fluorophenyl)cyclobutyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576490
(3,5-dimethylpiperidin-1-yl)-[1-(3-fluorophenyl)cyclopentyl]methanone
CID 55341968
[1-(3-fluorophenyl)cyclopentyl]-morpholin-4-ylmethanone
CID 112762933
(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 120818399
[4-(3-chlorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone
CID 119580343
2-[(2R)-4-[4-(3-fluorophenyl)oxane-4-carbonyl]morpholin-2-yl]acetic acid
CID 125133780
[4-(3-fluorophenyl)oxan-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396200
[4-(2-chlorophenyl)oxan-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
CID 124589977

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone?
The IUPAC name of [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone (CID 124589559) is [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone.
What is the SMILES notation for [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone?
The canonical SMILES for [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone is C[C@H]1CN(C(=O)C2(c3cccc(F)c3)CCOCC2)C[C@H](C)N1.
What is the InChIKey of [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone?
The InChIKey is AEMMLUAJOLOHEF-KBPBESRZSA-N. The full InChI is InChI=1S/C18H25FN2O2/c1-13-11-21(12-14(2)20-13)17(22)18(6-8-23-9-7-18)15-4-3-5-16(19)10-15/h3-5,10,13-14,20H,6-9,11-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone?
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone has a molecular weight of 320.41 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone is sourced from PubChem (CID 124589559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).