3-fluoro-4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile

C20H25FN2O3 — CID 154571771

IUPAC3-fluoro-4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile
SMILESCC(C)[C@H]1C[C@@H](O)CC2(CCN(C(=O)c3ccc(C#N)cc3F)CC2)O1
InChIInChI=1S/C20H25FN2O3/c1-13(2)18-10-15(24)11-20(26-18)5-7-23(8-6-20)19(25)16-4-3-14(12-22)9-17(16)21/h3-4,9,13,15,18,24H,5-8,10-11H2,1-2H3/t15-,18-/m1/s1
InChIKeyFGWUNTHKJCVUPD-CRAIPNDOSA-N
MW360.43 g/mol
LogP2.87
Rot. Bonds2

About 3-fluoro-4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile

3-fluoro-4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile (PubChem CID 154571771) has the molecular formula C20H25FN2O3 and a molecular weight of 360.43 g/mol. Its IUPAC name is 3-fluoro-4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile
PubChem CID154571771
Molecular FormulaC20H25FN2O3
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC Name3-fluoro-4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile
SMILESCC(C)[C@H]1C[C@@H](O)CC2(CCN(C(=O)c3ccc(C#N)cc3F)CC2)O1
InChIInChI=1S/C20H25FN2O3/c1-13(2)18-10-15(24)11-20(26-18)5-7-23(8-6-20)19(25)16-4-3-14(12-22)9-17(16)21/h3-4,9,13,15,18,24H,5-8,10-11H2,1-2H3/t15-,18-/m1/s1
InChIKeyFGWUNTHKJCVUPD-CRAIPNDOSA-N
XLogP2.87
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile (CID 154571771) is 3-fluoro-4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile is CC(C)[C@H]1C[C@@H](O)CC2(CCN(C(=O)c3ccc(C#N)cc3F)CC2)O1.
What is the InChIKey of 3-fluoro-4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile?
The InChIKey is FGWUNTHKJCVUPD-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H25FN2O3/c1-13(2)18-10-15(24)11-20(26-18)5-7-23(8-6-20)19(25)16-4-3-14(12-22)9-17(16)21/h3-4,9,13,15,18,24H,5-8,10-11H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of 3-fluoro-4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile?
3-fluoro-4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile has a molecular weight of 360.43 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile is sourced from PubChem (CID 154571771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).