(3S,5R)-9-[(4-fluorophenyl)methyl]-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane

C20H23FN2O2 — CID 124519890

IUPAC(3S,5R)-9-[(4-fluorophenyl)methyl]-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane
SMILESFc1ccc(CN2CCC[C@@]3(C[C@H](Oc4cccnc4)CO3)C2)cc1
InChIInChI=1S/C20H23FN2O2/c21-17-6-4-16(5-7-17)13-23-10-2-8-20(15-23)11-19(14-24-20)25-18-3-1-9-22-12-18/h1,3-7,9,12,19H,2,8,10-11,13-15H2/t19-,20+/m0/s1
InChIKeyMYFJIVPLFJRIFS-VQTJNVASSA-N
MW342.41 g/mol
LogP3.42
Rot. Bonds4

About (3S,5R)-9-[(4-fluorophenyl)methyl]-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane

(3S,5R)-9-[(4-fluorophenyl)methyl]-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane (PubChem CID 124519890) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is (3S,5R)-9-[(4-fluorophenyl)methyl]-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S,5R)-9-[(4-fluorophenyl)methyl]-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane
PubChem CID124519890
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name(3S,5R)-9-[(4-fluorophenyl)methyl]-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane
SMILESFc1ccc(CN2CCC[C@@]3(C[C@H](Oc4cccnc4)CO3)C2)cc1
InChIInChI=1S/C20H23FN2O2/c21-17-6-4-16(5-7-17)13-23-10-2-8-20(15-23)11-19(14-24-20)25-18-3-1-9-22-12-18/h1,3-7,9,12,19H,2,8,10-11,13-15H2/t19-,20+/m0/s1
InChIKeyMYFJIVPLFJRIFS-VQTJNVASSA-N
XLogP3.42
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5S)-9-(furan-2-ylmethyl)-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane
CID 97488993
(3S,5R)-9-(cyclopropylmethyl)-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane
CID 97371627
9-(cyclobutylmethyl)-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane
CID 134071300
(3S,5S)-9-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane
CID 124519886
9-(pyridin-3-ylmethyl)-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane
CID 131660794
(3S,5S)-7-(pyridin-3-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 171695613
9-(furan-2-ylmethyl)-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155842299
(3R)-8-[(4-fluorophenyl)methyl]-3-phenoxy-1-oxa-8-azaspiro[4.5]decane
CID 97488457
(3R,5S)-7-(furan-2-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 97394419
(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane
CID 97420082
(3S,5S)-N,N-dimethyl-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane-9-carboxamide
CID 97371636
(3S)-8-(cyclobutylmethyl)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane
CID 97395020

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-9-[(4-fluorophenyl)methyl]-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3S,5R)-9-[(4-fluorophenyl)methyl]-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane (CID 124519890) is (3S,5R)-9-[(4-fluorophenyl)methyl]-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3S,5R)-9-[(4-fluorophenyl)methyl]-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3S,5R)-9-[(4-fluorophenyl)methyl]-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane is Fc1ccc(CN2CCC[C@@]3(C[C@H](Oc4cccnc4)CO3)C2)cc1.
What is the InChIKey of (3S,5R)-9-[(4-fluorophenyl)methyl]-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is MYFJIVPLFJRIFS-VQTJNVASSA-N. The full InChI is InChI=1S/C20H23FN2O2/c21-17-6-4-16(5-7-17)13-23-10-2-8-20(15-23)11-19(14-24-20)25-18-3-1-9-22-12-18/h1,3-7,9,12,19H,2,8,10-11,13-15H2/t19-,20+/m0/s1.
What are the key properties of (3S,5R)-9-[(4-fluorophenyl)methyl]-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane?
(3S,5R)-9-[(4-fluorophenyl)methyl]-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 342.41 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-9-[(4-fluorophenyl)methyl]-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 124519890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).