2-[3-(4-fluoro-1-methylindazol-3-yl)-1-hydroxybutyl]-2-azatricyclo[3.3.1.13,7]decan-5-ol

C21H28FN3O2 — CID 126592241

IUPAC2-[3-(4-fluoro-1-methylindazol-3-yl)-1-hydroxybutyl]-2-azatricyclo[3.3.1.13,7]decan-5-ol
SMILESCC(CC(O)N1C2CC3CC1CC(O)(C3)C2)c1nn(C)c2cccc(F)c12
InChIInChI=1S/C21H28FN3O2/c1-12(20-19-16(22)4-3-5-17(19)24(2)23-20)6-18(26)25-14-7-13-8-15(25)11-21(27,9-13)10-14/h3-5,12-15,18,26-27H,6-11H2,1-2H3
InChIKeyDVLKXUWXVKJBOJ-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.90
Rot. Bonds4

About 2-[3-(4-fluoro-1-methylindazol-3-yl)-1-hydroxybutyl]-2-azatricyclo[3.3.1.13,7]decan-5-ol

2-[3-(4-fluoro-1-methylindazol-3-yl)-1-hydroxybutyl]-2-azatricyclo[3.3.1.13,7]decan-5-ol (PubChem CID 126592241) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is 2-[3-(4-fluoro-1-methylindazol-3-yl)-1-hydroxybutyl]-2-azatricyclo[3.3.1.13,7]decan-5-ol.

Molecular Properties

Compound Name2-[3-(4-fluoro-1-methylindazol-3-yl)-1-hydroxybutyl]-2-azatricyclo[3.3.1.13,7]decan-5-ol
PubChem CID126592241
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC Name2-[3-(4-fluoro-1-methylindazol-3-yl)-1-hydroxybutyl]-2-azatricyclo[3.3.1.13,7]decan-5-ol
SMILESCC(CC(O)N1C2CC3CC1CC(O)(C3)C2)c1nn(C)c2cccc(F)c12
InChIInChI=1S/C21H28FN3O2/c1-12(20-19-16(22)4-3-5-17(19)24(2)23-20)6-18(26)25-14-7-13-8-15(25)11-21(27,9-13)10-14/h3-5,12-15,18,26-27H,6-11H2,1-2H3
InChIKeyDVLKXUWXVKJBOJ-UHFFFAOYSA-N
XLogP2.90
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-1-methylindazol-3-yl)-1-hydroxybutyl]-2-azatricyclo[3.3.1.13,7]decan-5-ol?
The IUPAC name of 2-[3-(4-fluoro-1-methylindazol-3-yl)-1-hydroxybutyl]-2-azatricyclo[3.3.1.13,7]decan-5-ol (CID 126592241) is 2-[3-(4-fluoro-1-methylindazol-3-yl)-1-hydroxybutyl]-2-azatricyclo[3.3.1.13,7]decan-5-ol.
What is the SMILES notation for 2-[3-(4-fluoro-1-methylindazol-3-yl)-1-hydroxybutyl]-2-azatricyclo[3.3.1.13,7]decan-5-ol?
The canonical SMILES for 2-[3-(4-fluoro-1-methylindazol-3-yl)-1-hydroxybutyl]-2-azatricyclo[3.3.1.13,7]decan-5-ol is CC(CC(O)N1C2CC3CC1CC(O)(C3)C2)c1nn(C)c2cccc(F)c12.
What is the InChIKey of 2-[3-(4-fluoro-1-methylindazol-3-yl)-1-hydroxybutyl]-2-azatricyclo[3.3.1.13,7]decan-5-ol?
The InChIKey is DVLKXUWXVKJBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-12(20-19-16(22)4-3-5-17(19)24(2)23-20)6-18(26)25-14-7-13-8-15(25)11-21(27,9-13)10-14/h3-5,12-15,18,26-27H,6-11H2,1-2H3.
What are the key properties of 2-[3-(4-fluoro-1-methylindazol-3-yl)-1-hydroxybutyl]-2-azatricyclo[3.3.1.13,7]decan-5-ol?
2-[3-(4-fluoro-1-methylindazol-3-yl)-1-hydroxybutyl]-2-azatricyclo[3.3.1.13,7]decan-5-ol has a molecular weight of 373.47 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoro-1-methylindazol-3-yl)-1-hydroxybutyl]-2-azatricyclo[3.3.1.13,7]decan-5-ol is sourced from PubChem (CID 126592241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).