[5-(2-fluoro-2-methylpropoxy)-6-methoxy-2-pyridinyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone

C23H27FN2O3 — CID 121387372

IUPAC[5-(2-fluoro-2-methylpropoxy)-6-methoxy-2-pyridinyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
SMILESCOc1nc(C(=O)N2CCC3(c4ccccc4)CC3C2)ccc1OCC(C)(C)F
InChIInChI=1S/C23H27FN2O3/c1-22(2,24)15-29-19-10-9-18(25-20(19)28-3)21(27)26-12-11-23(13-17(23)14-26)16-7-5-4-6-8-16/h4-10,17H,11-15H2,1-3H3
InChIKeyHUPVQNVVDZSCNN-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.02
Rot. Bonds6

About [5-(2-fluoro-2-methylpropoxy)-6-methoxy-2-pyridinyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone

[5-(2-fluoro-2-methylpropoxy)-6-methoxy-2-pyridinyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone (PubChem CID 121387372) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is [5-(2-fluoro-2-methylpropoxy)-6-methoxy-2-pyridinyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone.

Molecular Properties

Compound Name[5-(2-fluoro-2-methylpropoxy)-6-methoxy-2-pyridinyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
PubChem CID121387372
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name[5-(2-fluoro-2-methylpropoxy)-6-methoxy-2-pyridinyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone
SMILESCOc1nc(C(=O)N2CCC3(c4ccccc4)CC3C2)ccc1OCC(C)(C)F
InChIInChI=1S/C23H27FN2O3/c1-22(2,24)15-29-19-10-9-18(25-20(19)28-3)21(27)26-12-11-23(13-17(23)14-26)16-7-5-4-6-8-16/h4-10,17H,11-15H2,1-3H3
InChIKeyHUPVQNVVDZSCNN-UHFFFAOYSA-N
XLogP4.02
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(2-fluoro-2-methylpropoxy)-6-methoxy-2-pyridinyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone?
The IUPAC name of [5-(2-fluoro-2-methylpropoxy)-6-methoxy-2-pyridinyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone (CID 121387372) is [5-(2-fluoro-2-methylpropoxy)-6-methoxy-2-pyridinyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone.
What is the SMILES notation for [5-(2-fluoro-2-methylpropoxy)-6-methoxy-2-pyridinyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone?
The canonical SMILES for [5-(2-fluoro-2-methylpropoxy)-6-methoxy-2-pyridinyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone is COc1nc(C(=O)N2CCC3(c4ccccc4)CC3C2)ccc1OCC(C)(C)F.
What is the InChIKey of [5-(2-fluoro-2-methylpropoxy)-6-methoxy-2-pyridinyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone?
The InChIKey is HUPVQNVVDZSCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-22(2,24)15-29-19-10-9-18(25-20(19)28-3)21(27)26-12-11-23(13-17(23)14-26)16-7-5-4-6-8-16/h4-10,17H,11-15H2,1-3H3.
What are the key properties of [5-(2-fluoro-2-methylpropoxy)-6-methoxy-2-pyridinyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone?
[5-(2-fluoro-2-methylpropoxy)-6-methoxy-2-pyridinyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone has a molecular weight of 398.48 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-fluoro-2-methylpropoxy)-6-methoxy-2-pyridinyl]-(6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl)methanone is sourced from PubChem (CID 121387372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).