[4-(3-fluorophenyl)oxan-4-yl]-[(3R)-3-(quinolin-5-ylmethyl)pyrrolidin-1-yl]methanone

C26H27FN2O2 — CID 124959794

IUPAC[4-(3-fluorophenyl)oxan-4-yl]-[(3R)-3-(quinolin-5-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC[C@@H](Cc2cccc3ncccc23)C1)C1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C26H27FN2O2/c27-22-6-2-5-21(17-22)26(10-14-31-15-11-26)25(30)29-13-9-19(18-29)16-20-4-1-8-24-23(20)7-3-12-28-24/h1-8,12,17,19H,9-11,13-16,18H2/t19-/m0/s1
InChIKeyGPTYQOVHWFCJCT-IBGZPJMESA-N
MW418.51 g/mol
LogP4.51
Rot. Bonds4

About [4-(3-fluorophenyl)oxan-4-yl]-[(3R)-3-(quinolin-5-ylmethyl)pyrrolidin-1-yl]methanone

[4-(3-fluorophenyl)oxan-4-yl]-[(3R)-3-(quinolin-5-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 124959794) has the molecular formula C26H27FN2O2 and a molecular weight of 418.51 g/mol. Its IUPAC name is [4-(3-fluorophenyl)oxan-4-yl]-[(3R)-3-(quinolin-5-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-fluorophenyl)oxan-4-yl]-[(3R)-3-(quinolin-5-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID124959794
Molecular FormulaC26H27FN2O2
Molecular Weight418.51 g/mol
Exact Mass418.21
IUPAC Name[4-(3-fluorophenyl)oxan-4-yl]-[(3R)-3-(quinolin-5-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC[C@@H](Cc2cccc3ncccc23)C1)C1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C26H27FN2O2/c27-22-6-2-5-21(17-22)26(10-14-31-15-11-26)25(30)29-13-9-19(18-29)16-20-4-1-8-24-23(20)7-3-12-28-24/h1-8,12,17,19H,9-11,13-16,18H2/t19-/m0/s1
InChIKeyGPTYQOVHWFCJCT-IBGZPJMESA-N
XLogP4.51
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(3-fluorophenyl)oxan-4-yl]-[3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 110149491
[4-(3-fluorophenyl)oxan-4-yl]-[(4R)-4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
CID 125004099
[1-(3-fluorophenyl)cyclopentyl]-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124995675
[4-(3-fluorophenyl)oxan-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396200
[1-(3-fluorophenyl)cyclobutyl]-[(3R)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 97077217
[1-(3-fluorophenyl)cyclobutyl]-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 71929508
(4-phenyloxan-4-yl)-[(1S,5S)-3-(quinolin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 129454694
2-[(2R)-4-[4-(3-fluorophenyl)oxane-4-carbonyl]morpholin-2-yl]acetic acid
CID 125133780
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 71976708
[1-(3-fluorophenyl)cyclopentyl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149135
[4-(3-fluorophenyl)oxan-4-yl]-[(3R,4R)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methanone
CID 126797777
(2R)-4-[4-(3-fluorophenyl)oxane-4-carbonyl]morpholine-2-carboxylic acid
CID 125150565

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorophenyl)oxan-4-yl]-[(3R)-3-(quinolin-5-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(3-fluorophenyl)oxan-4-yl]-[(3R)-3-(quinolin-5-ylmethyl)pyrrolidin-1-yl]methanone (CID 124959794) is [4-(3-fluorophenyl)oxan-4-yl]-[(3R)-3-(quinolin-5-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(3-fluorophenyl)oxan-4-yl]-[(3R)-3-(quinolin-5-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(3-fluorophenyl)oxan-4-yl]-[(3R)-3-(quinolin-5-ylmethyl)pyrrolidin-1-yl]methanone is O=C(N1CC[C@@H](Cc2cccc3ncccc23)C1)C1(c2cccc(F)c2)CCOCC1.
What is the InChIKey of [4-(3-fluorophenyl)oxan-4-yl]-[(3R)-3-(quinolin-5-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is GPTYQOVHWFCJCT-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27FN2O2/c27-22-6-2-5-21(17-22)26(10-14-31-15-11-26)25(30)29-13-9-19(18-29)16-20-4-1-8-24-23(20)7-3-12-28-24/h1-8,12,17,19H,9-11,13-16,18H2/t19-/m0/s1.
What are the key properties of [4-(3-fluorophenyl)oxan-4-yl]-[(3R)-3-(quinolin-5-ylmethyl)pyrrolidin-1-yl]methanone?
[4-(3-fluorophenyl)oxan-4-yl]-[(3R)-3-(quinolin-5-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 418.51 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluorophenyl)oxan-4-yl]-[(3R)-3-(quinolin-5-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124959794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).