[4-(4-fluorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone

C17H23FN2O2 — CID 119576546

IUPAC[4-(4-fluorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)C2(c3ccc(F)cc3)CCOCC2)CCN1
InChIInChI=1S/C17H23FN2O2/c1-13-12-20(9-8-19-13)16(21)17(6-10-22-11-7-17)14-2-4-15(18)5-3-14/h2-5,13,19H,6-12H2,1H3
InChIKeyMSKIWOGUWYPCRH-UHFFFAOYSA-N
MW306.38 g/mol
LogP1.69
Rot. Bonds2

About [4-(4-fluorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone

[4-(4-fluorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone (PubChem CID 119576546) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is [4-(4-fluorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone
PubChem CID119576546
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name[4-(4-fluorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)C2(c3ccc(F)cc3)CCOCC2)CCN1
InChIInChI=1S/C17H23FN2O2/c1-13-12-20(9-8-19-13)16(21)17(6-10-22-11-7-17)14-2-4-15(18)5-3-14/h2-5,13,19H,6-12H2,1H3
InChIKeyMSKIWOGUWYPCRH-UHFFFAOYSA-N
XLogP1.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(3-chlorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone
CID 119580343
[(3R)-3-methylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone
CID 81426595
[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 119409516
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[4-(4-fluorophenyl)oxan-4-yl]methanone
CID 71921143
[1-(3-fluorophenyl)cyclobutyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576490
2-[4-[4-(4-fluorophenyl)oxane-4-carbonyl]morpholin-2-yl]acetic acid
CID 119248615
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 124589559
[1-(4-fluorophenyl)cyclopropyl]-piperazin-1-ylmethanone;hydrochloride
CID 119403724
(3,5-dimethylpiperidin-1-yl)-[4-(4-methylphenyl)oxan-4-yl]methanone
CID 75537654
(5R)-9-[4-(4-fluorophenyl)oxane-4-carbonyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95728573
[1-(4-fluorophenyl)cyclopropyl]-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 97127856
[1-(2-methylphenyl)cyclopropyl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124620383

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-(4-fluorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone (CID 119576546) is [4-(4-fluorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone is CC1CN(C(=O)C2(c3ccc(F)cc3)CCOCC2)CCN1.
What is the InChIKey of [4-(4-fluorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone?
The InChIKey is MSKIWOGUWYPCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-13-12-20(9-8-19-13)16(21)17(6-10-22-11-7-17)14-2-4-15(18)5-3-14/h2-5,13,19H,6-12H2,1H3.
What are the key properties of [4-(4-fluorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone?
[4-(4-fluorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone has a molecular weight of 306.38 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 119576546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).