3-(3-fluorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one

C27H27FN4O — CID 118353213

IUPAC3-(3-fluorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
SMILESO=C(CCc1cccc(F)c1)N1C2CCC1C(Cn1ccc3cc(-c4cn[nH]c4)ccc31)C2
InChIInChI=1S/C27H27FN4O/c28-23-3-1-2-18(12-23)4-9-27(33)32-24-6-8-26(32)21(14-24)17-31-11-10-20-13-19(5-7-25(20)31)22-15-29-30-16-22/h1-3,5,7,10-13,15-16,21,24,26H,4,6,8-9,14,17H2,(H,29,30)
InChIKeyCDIOZHQLLQBWCD-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.18
Rot. Bonds6

About 3-(3-fluorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one

3-(3-fluorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one (PubChem CID 118353213) has the molecular formula C27H27FN4O and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
PubChem CID118353213
Molecular FormulaC27H27FN4O
Molecular Weight442.54 g/mol
Exact Mass442.22
IUPAC Name3-(3-fluorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
SMILESO=C(CCc1cccc(F)c1)N1C2CCC1C(Cn1ccc3cc(-c4cn[nH]c4)ccc31)C2
InChIInChI=1S/C27H27FN4O/c28-23-3-1-2-18(12-23)4-9-27(33)32-24-6-8-26(32)21(14-24)17-31-11-10-20-13-19(5-7-25(20)31)22-15-29-30-16-22/h1-3,5,7,10-13,15-16,21,24,26H,4,6,8-9,14,17H2,(H,29,30)
InChIKeyCDIOZHQLLQBWCD-UHFFFAOYSA-N
XLogP5.18
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-fluorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
The IUPAC name of 3-(3-fluorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one (CID 118353213) is 3-(3-fluorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one is O=C(CCc1cccc(F)c1)N1C2CCC1C(Cn1ccc3cc(-c4cn[nH]c4)ccc31)C2.
What is the InChIKey of 3-(3-fluorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
The InChIKey is CDIOZHQLLQBWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O/c28-23-3-1-2-18(12-23)4-9-27(33)32-24-6-8-26(32)21(14-24)17-31-11-10-20-13-19(5-7-25(20)31)22-15-29-30-16-22/h1-3,5,7,10-13,15-16,21,24,26H,4,6,8-9,14,17H2,(H,29,30).
What are the key properties of 3-(3-fluorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
3-(3-fluorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one has a molecular weight of 442.54 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one is sourced from PubChem (CID 118353213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).