(3S)-8-[(3-fluoro-4-pyridinyl)methyl]-3-propan-2-yl-1-oxa-8-azaspiro[4.5]decane

C17H25FN2O — CID 97394777

IUPAC(3S)-8-[(3-fluoro-4-pyridinyl)methyl]-3-propan-2-yl-1-oxa-8-azaspiro[4.5]decane
SMILESCC(C)[C@H]1COC2(CCN(Cc3ccncc3F)CC2)C1
InChIInChI=1S/C17H25FN2O/c1-13(2)15-9-17(21-12-15)4-7-20(8-5-17)11-14-3-6-19-10-16(14)18/h3,6,10,13,15H,4-5,7-9,11-12H2,1-2H3/t15-/m1/s1
InChIKeyCLNPOIXXVKSDCH-OAHLLOKOSA-N
MW292.40 g/mol
LogP3.25
Rot. Bonds3

About (3S)-8-[(3-fluoro-4-pyridinyl)methyl]-3-propan-2-yl-1-oxa-8-azaspiro[4.5]decane

(3S)-8-[(3-fluoro-4-pyridinyl)methyl]-3-propan-2-yl-1-oxa-8-azaspiro[4.5]decane (PubChem CID 97394777) has the molecular formula C17H25FN2O and a molecular weight of 292.40 g/mol. Its IUPAC name is (3S)-8-[(3-fluoro-4-pyridinyl)methyl]-3-propan-2-yl-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-8-[(3-fluoro-4-pyridinyl)methyl]-3-propan-2-yl-1-oxa-8-azaspiro[4.5]decane
PubChem CID97394777
Molecular FormulaC17H25FN2O
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Name(3S)-8-[(3-fluoro-4-pyridinyl)methyl]-3-propan-2-yl-1-oxa-8-azaspiro[4.5]decane
SMILESCC(C)[C@H]1COC2(CCN(Cc3ccncc3F)CC2)C1
InChIInChI=1S/C17H25FN2O/c1-13(2)15-9-17(21-12-15)4-7-20(8-5-17)11-14-3-6-19-10-16(14)18/h3,6,10,13,15H,4-5,7-9,11-12H2,1-2H3/t15-/m1/s1
InChIKeyCLNPOIXXVKSDCH-OAHLLOKOSA-N
XLogP3.25
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-[(3-fluoro-4-pyridinyl)methyl]-3-propan-2-yl-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (3S)-8-[(3-fluoro-4-pyridinyl)methyl]-3-propan-2-yl-1-oxa-8-azaspiro[4.5]decane (CID 97394777) is (3S)-8-[(3-fluoro-4-pyridinyl)methyl]-3-propan-2-yl-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3S)-8-[(3-fluoro-4-pyridinyl)methyl]-3-propan-2-yl-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3S)-8-[(3-fluoro-4-pyridinyl)methyl]-3-propan-2-yl-1-oxa-8-azaspiro[4.5]decane is CC(C)[C@H]1COC2(CCN(Cc3ccncc3F)CC2)C1.
What is the InChIKey of (3S)-8-[(3-fluoro-4-pyridinyl)methyl]-3-propan-2-yl-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is CLNPOIXXVKSDCH-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25FN2O/c1-13(2)15-9-17(21-12-15)4-7-20(8-5-17)11-14-3-6-19-10-16(14)18/h3,6,10,13,15H,4-5,7-9,11-12H2,1-2H3/t15-/m1/s1.
What are the key properties of (3S)-8-[(3-fluoro-4-pyridinyl)methyl]-3-propan-2-yl-1-oxa-8-azaspiro[4.5]decane?
(3S)-8-[(3-fluoro-4-pyridinyl)methyl]-3-propan-2-yl-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 292.40 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[(3-fluoro-4-pyridinyl)methyl]-3-propan-2-yl-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 97394777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).