[(3S)-3-(4-fluorophenoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone

C27H33FN2O3 — CID 124948323

IUPAC[(3S)-3-(4-fluorophenoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccccc1CN1CCCCC1)N1CCC2(CC1)C[C@H](Oc1ccc(F)cc1)CO2
InChIInChI=1S/C27H33FN2O3/c28-22-8-10-23(11-9-22)33-24-18-27(32-20-24)12-16-30(17-13-27)26(31)25-7-3-2-6-21(25)19-29-14-4-1-5-15-29/h2-3,6-11,24H,1,4-5,12-20H2/t24-/m0/s1
InChIKeyCMCVUENOXHLNMV-DEOSSOPVSA-N
MW452.57 g/mol
LogP4.65
Rot. Bonds5

About [(3S)-3-(4-fluorophenoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone

[(3S)-3-(4-fluorophenoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone (PubChem CID 124948323) has the molecular formula C27H33FN2O3 and a molecular weight of 452.57 g/mol. Its IUPAC name is [(3S)-3-(4-fluorophenoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(4-fluorophenoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone
PubChem CID124948323
Molecular FormulaC27H33FN2O3
Molecular Weight452.57 g/mol
Exact Mass452.25
IUPAC Name[(3S)-3-(4-fluorophenoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccccc1CN1CCCCC1)N1CCC2(CC1)C[C@H](Oc1ccc(F)cc1)CO2
InChIInChI=1S/C27H33FN2O3/c28-22-8-10-23(11-9-22)33-24-18-27(32-20-24)12-16-30(17-13-27)26(31)25-7-3-2-6-21(25)19-29-14-4-1-5-15-29/h2-3,6-11,24H,1,4-5,12-20H2/t24-/m0/s1
InChIKeyCMCVUENOXHLNMV-DEOSSOPVSA-N
XLogP4.65
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-(4-fluorophenoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone
CID 124948324
(3R)-8-[(4-fluorophenyl)methyl]-3-phenoxy-1-oxa-8-azaspiro[4.5]decane
CID 97488457
(2-fluorophenyl)-[(3R)-3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97487255
[(3R,5S)-3-(4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(4-methoxynaphthalen-1-yl)methanone
CID 155986478
2,2-dimethyl-1-[(3R)-3-phenoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]propan-1-one
CID 97488515
[(3R,5S)-3-(4-fluorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-[2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]methanone
CID 110150441
(3S)-3-(4-fluorophenoxy)-1-oxa-8-azaspiro[4.5]decane
CID 124938709
8-(cyclobutylmethyl)-3-phenoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155856222
(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)-(1H-pyrrol-2-yl)methanone
CID 118741128
[4-(4-fluorophenoxy)piperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 70729318
(5S)-3-benzyl-9-[2-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 124977860
[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]-piperidin-1-ylmethanone
CID 13041721

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-fluorophenoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone?
The IUPAC name of [(3S)-3-(4-fluorophenoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone (CID 124948323) is [(3S)-3-(4-fluorophenoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-(4-fluorophenoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [(3S)-3-(4-fluorophenoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone is O=C(c1ccccc1CN1CCCCC1)N1CCC2(CC1)C[C@H](Oc1ccc(F)cc1)CO2.
What is the InChIKey of [(3S)-3-(4-fluorophenoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone?
The InChIKey is CMCVUENOXHLNMV-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33FN2O3/c28-22-8-10-23(11-9-22)33-24-18-27(32-20-24)12-16-30(17-13-27)26(31)25-7-3-2-6-21(25)19-29-14-4-1-5-15-29/h2-3,6-11,24H,1,4-5,12-20H2/t24-/m0/s1.
What are the key properties of [(3S)-3-(4-fluorophenoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone?
[(3S)-3-(4-fluorophenoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone has a molecular weight of 452.57 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-fluorophenoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-[2-(piperidin-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 124948323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).