3-tert-butyl-6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane

C16H24FN3O — CID 134506610

IUPAC3-tert-butyl-6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCOc1ncc(CN2C3CC2CN(C(C)(C)C)C3)cc1F
InChIInChI=1S/C16H24FN3O/c1-16(2,3)19-9-12-6-13(10-19)20(12)8-11-5-14(17)15(21-4)18-7-11/h5,7,12-13H,6,8-10H2,1-4H3
InChIKeyACVSEFAELCTGNP-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.29
Rot. Bonds3

About 3-tert-butyl-6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane

3-tert-butyl-6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 134506610) has the molecular formula C16H24FN3O and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-tert-butyl-6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-tert-butyl-6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID134506610
Molecular FormulaC16H24FN3O
Molecular Weight293.39 g/mol
Exact Mass293.19
IUPAC Name3-tert-butyl-6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCOc1ncc(CN2C3CC2CN(C(C)(C)C)C3)cc1F
InChIInChI=1S/C16H24FN3O/c1-16(2,3)19-9-12-6-13(10-19)20(12)8-11-5-14(17)15(21-4)18-7-11/h5,7,12-13H,6,8-10H2,1-4H3
InChIKeyACVSEFAELCTGNP-UHFFFAOYSA-N
XLogP2.29
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-tert-butyl-6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane (CID 134506610) is 3-tert-butyl-6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-tert-butyl-6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-tert-butyl-6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane is COc1ncc(CN2C3CC2CN(C(C)(C)C)C3)cc1F.
What is the InChIKey of 3-tert-butyl-6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is ACVSEFAELCTGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O/c1-16(2,3)19-9-12-6-13(10-19)20(12)8-11-5-14(17)15(21-4)18-7-11/h5,7,12-13H,6,8-10H2,1-4H3.
What are the key properties of 3-tert-butyl-6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
3-tert-butyl-6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 293.39 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 134506610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).