[4-(2-fluorophenyl)oxan-4-yl]-[(3S)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone

C27H29FN2O2 — CID 124984247

IUPAC[4-(2-fluorophenyl)oxan-4-yl]-[(3S)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(N1CCC[C@@H](Cc2ccc3ncccc3c2)C1)C1(c2ccccc2F)CCOCC1
InChIInChI=1S/C27H29FN2O2/c28-24-8-2-1-7-23(24)27(11-15-32-16-12-27)26(31)30-14-4-5-21(19-30)17-20-9-10-25-22(18-20)6-3-13-29-25/h1-3,6-10,13,18,21H,4-5,11-12,14-17,19H2/t21-/m0/s1
InChIKeyNJKKKNYQOXRXIJ-NRFANRHFSA-N
MW432.54 g/mol
LogP4.90
Rot. Bonds4

About [4-(2-fluorophenyl)oxan-4-yl]-[(3S)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone

[4-(2-fluorophenyl)oxan-4-yl]-[(3S)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone (PubChem CID 124984247) has the molecular formula C27H29FN2O2 and a molecular weight of 432.54 g/mol. Its IUPAC name is [4-(2-fluorophenyl)oxan-4-yl]-[(3S)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)oxan-4-yl]-[(3S)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
PubChem CID124984247
Molecular FormulaC27H29FN2O2
Molecular Weight432.54 g/mol
Exact Mass432.22
IUPAC Name[4-(2-fluorophenyl)oxan-4-yl]-[(3S)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(N1CCC[C@@H](Cc2ccc3ncccc3c2)C1)C1(c2ccccc2F)CCOCC1
InChIInChI=1S/C27H29FN2O2/c28-24-8-2-1-7-23(24)27(11-15-32-16-12-27)26(31)30-14-4-5-21(19-30)17-20-9-10-25-22(18-20)6-3-13-29-25/h1-3,6-10,13,18,21H,4-5,11-12,14-17,19H2/t21-/m0/s1
InChIKeyNJKKKNYQOXRXIJ-NRFANRHFSA-N
XLogP4.90
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-(2-fluorophenyl)oxan-4-yl]-[(3S)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

[4-(3-fluorophenyl)oxan-4-yl]-[3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 110149491
[4-(4-methylphenyl)oxan-4-yl]-[3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 155984432
[4-(2-fluorophenyl)oxan-4-yl]-[4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
CID 110148562
[(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(2-fluorophenyl)oxan-4-yl]methanone
CID 125004933
pyrimidin-5-yl-[(3R)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 125015441
(5-methyl-1,3-oxazol-4-yl)-[(3R)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 124967795
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(4S)-4-(quinolin-3-ylmethyl)azepan-1-yl]methanone
CID 129455337
(2-methylpyrimidin-5-yl)-[(3S)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 124966699
[4-(3-fluorophenyl)oxan-4-yl]-[(3R)-3-(quinolin-5-ylmethyl)pyrrolidin-1-yl]methanone
CID 124959794
[4-(2-fluorophenyl)oxan-4-yl]-[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125020042
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(3S)-3-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 124986057
pyridin-3-yl-[3-(quinolin-6-ylmethyl)pyrrolidin-1-yl]methanone
CID 110258714

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)oxan-4-yl]-[(3S)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-(2-fluorophenyl)oxan-4-yl]-[(3S)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone (CID 124984247) is [4-(2-fluorophenyl)oxan-4-yl]-[(3S)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-(2-fluorophenyl)oxan-4-yl]-[(3S)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-(2-fluorophenyl)oxan-4-yl]-[(3S)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone is O=C(N1CCC[C@@H](Cc2ccc3ncccc3c2)C1)C1(c2ccccc2F)CCOCC1.
What is the InChIKey of [4-(2-fluorophenyl)oxan-4-yl]-[(3S)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is NJKKKNYQOXRXIJ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H29FN2O2/c28-24-8-2-1-7-23(24)27(11-15-32-16-12-27)26(31)30-14-4-5-21(19-30)17-20-9-10-25-22(18-20)6-3-13-29-25/h1-3,6-10,13,18,21H,4-5,11-12,14-17,19H2/t21-/m0/s1.
What are the key properties of [4-(2-fluorophenyl)oxan-4-yl]-[(3S)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone?
[4-(2-fluorophenyl)oxan-4-yl]-[(3S)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 432.54 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)oxan-4-yl]-[(3S)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 124984247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).