2-fluoro-6-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-7-phenyl-6-azaspiro[3.4]octan-5-one

C26H23F2N3O — CID 154993882

IUPAC2-fluoro-6-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-7-phenyl-6-azaspiro[3.4]octan-5-one
SMILESO=C1N(c2ccc3c(c2)CNN3c2ccc(F)cc2)C(c2ccccc2)CC12CC(F)C2
InChIInChI=1S/C26H23F2N3O/c27-19-6-8-21(9-7-19)31-23-11-10-22(12-18(23)16-29-31)30-24(17-4-2-1-3-5-17)15-26(25(30)32)13-20(28)14-26/h1-12,20,24,29H,13-16H2
InChIKeyQZQHSAXVLKVBHO-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.58
Rot. Bonds3

About 2-fluoro-6-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-7-phenyl-6-azaspiro[3.4]octan-5-one

2-fluoro-6-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-7-phenyl-6-azaspiro[3.4]octan-5-one (PubChem CID 154993882) has the molecular formula C26H23F2N3O and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-fluoro-6-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-7-phenyl-6-azaspiro[3.4]octan-5-one.

Molecular Properties

Compound Name2-fluoro-6-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-7-phenyl-6-azaspiro[3.4]octan-5-one
PubChem CID154993882
Molecular FormulaC26H23F2N3O
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name2-fluoro-6-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-7-phenyl-6-azaspiro[3.4]octan-5-one
SMILESO=C1N(c2ccc3c(c2)CNN3c2ccc(F)cc2)C(c2ccccc2)CC12CC(F)C2
InChIInChI=1S/C26H23F2N3O/c27-19-6-8-21(9-7-19)31-23-11-10-22(12-18(23)16-29-31)30-24(17-4-2-1-3-5-17)15-26(25(30)32)13-20(28)14-26/h1-12,20,24,29H,13-16H2
InChIKeyQZQHSAXVLKVBHO-UHFFFAOYSA-N
XLogP5.58
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-7-phenyl-6-azaspiro[3.4]octan-5-one?
The IUPAC name of 2-fluoro-6-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-7-phenyl-6-azaspiro[3.4]octan-5-one (CID 154993882) is 2-fluoro-6-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-7-phenyl-6-azaspiro[3.4]octan-5-one.
What is the SMILES notation for 2-fluoro-6-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-7-phenyl-6-azaspiro[3.4]octan-5-one?
The canonical SMILES for 2-fluoro-6-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-7-phenyl-6-azaspiro[3.4]octan-5-one is O=C1N(c2ccc3c(c2)CNN3c2ccc(F)cc2)C(c2ccccc2)CC12CC(F)C2.
What is the InChIKey of 2-fluoro-6-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-7-phenyl-6-azaspiro[3.4]octan-5-one?
The InChIKey is QZQHSAXVLKVBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O/c27-19-6-8-21(9-7-19)31-23-11-10-22(12-18(23)16-29-31)30-24(17-4-2-1-3-5-17)15-26(25(30)32)13-20(28)14-26/h1-12,20,24,29H,13-16H2.
What are the key properties of 2-fluoro-6-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-7-phenyl-6-azaspiro[3.4]octan-5-one?
2-fluoro-6-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-7-phenyl-6-azaspiro[3.4]octan-5-one has a molecular weight of 431.49 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-7-phenyl-6-azaspiro[3.4]octan-5-one is sourced from PubChem (CID 154993882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).