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

C22H30FN3O2 — CID 129114917

IUPAC2-[3-(4-fluoro-1-methylindazol-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol
SMILESCC(CC(O)N1C2CC3(C)CC1CC(O)(C2)C3)c1nn(C)c2cccc(F)c12
InChIInChI=1S/C22H30FN3O2/c1-13(20-19-16(23)5-4-6-17(19)25(3)24-20)7-18(27)26-14-8-21(2)9-15(26)11-22(28,10-14)12-21/h4-6,13-15,18,27-28H,7-12H2,1-3H3
InChIKeyVGEIZMRMTNLLGX-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.29
Rot. Bonds4

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

2-[3-(4-fluoro-1-methylindazol-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol (PubChem CID 129114917) has the molecular formula C22H30FN3O2 and a molecular weight of 387.50 g/mol. Its IUPAC name is 2-[3-(4-fluoro-1-methylindazol-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol.

Molecular Properties

Compound Name2-[3-(4-fluoro-1-methylindazol-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol
PubChem CID129114917
Molecular FormulaC22H30FN3O2
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Name2-[3-(4-fluoro-1-methylindazol-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol
SMILESCC(CC(O)N1C2CC3(C)CC1CC(O)(C2)C3)c1nn(C)c2cccc(F)c12
InChIInChI=1S/C22H30FN3O2/c1-13(20-19-16(23)5-4-6-17(19)25(3)24-20)7-18(27)26-14-8-21(2)9-15(26)11-22(28,10-14)12-21/h4-6,13-15,18,27-28H,7-12H2,1-3H3
InChIKeyVGEIZMRMTNLLGX-UHFFFAOYSA-N
XLogP3.29
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.29
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]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol?
The IUPAC name of 2-[3-(4-fluoro-1-methylindazol-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol (CID 129114917) is 2-[3-(4-fluoro-1-methylindazol-3-yl)-1-hydroxybutyl]-7-methyl-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]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol?
The canonical SMILES for 2-[3-(4-fluoro-1-methylindazol-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol is CC(CC(O)N1C2CC3(C)CC1CC(O)(C2)C3)c1nn(C)c2cccc(F)c12.
What is the InChIKey of 2-[3-(4-fluoro-1-methylindazol-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol?
The InChIKey is VGEIZMRMTNLLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O2/c1-13(20-19-16(23)5-4-6-17(19)25(3)24-20)7-18(27)26-14-8-21(2)9-15(26)11-22(28,10-14)12-21/h4-6,13-15,18,27-28H,7-12H2,1-3H3.
What are the key properties of 2-[3-(4-fluoro-1-methylindazol-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol?
2-[3-(4-fluoro-1-methylindazol-3-yl)-1-hydroxybutyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol has a molecular weight of 387.50 g/mol, XLogP of 3.29, 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]-7-methyl-2-azatricyclo[3.3.1.13,7]decan-5-ol is sourced from PubChem (CID 129114917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).