3-(3-amino-4-hydroxyphenyl)-2-(3,4-difluorophenyl)-2-azabicyclo[2.2.2]octan-5-one

C19H18F2N2O2 — CID 84612683

IUPAC3-(3-amino-4-hydroxyphenyl)-2-(3,4-difluorophenyl)-2-azabicyclo[2.2.2]octan-5-one
SMILESNc1cc(C2C3CCC(CC3=O)N2c2ccc(F)c(F)c2)ccc1O
InChIInChI=1S/C19H18F2N2O2/c20-14-5-3-11(8-15(14)21)23-12-2-4-13(18(25)9-12)19(23)10-1-6-17(24)16(22)7-10/h1,3,5-8,12-13,19,24H,2,4,9,22H2
InChIKeyFQGIRKNDYPDIBD-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.55
Rot. Bonds2

About 3-(3-amino-4-hydroxyphenyl)-2-(3,4-difluorophenyl)-2-azabicyclo[2.2.2]octan-5-one

3-(3-amino-4-hydroxyphenyl)-2-(3,4-difluorophenyl)-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 84612683) has the molecular formula C19H18F2N2O2 and a molecular weight of 344.36 g/mol. Its IUPAC name is 3-(3-amino-4-hydroxyphenyl)-2-(3,4-difluorophenyl)-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name3-(3-amino-4-hydroxyphenyl)-2-(3,4-difluorophenyl)-2-azabicyclo[2.2.2]octan-5-one
PubChem CID84612683
Molecular FormulaC19H18F2N2O2
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name3-(3-amino-4-hydroxyphenyl)-2-(3,4-difluorophenyl)-2-azabicyclo[2.2.2]octan-5-one
SMILESNc1cc(C2C3CCC(CC3=O)N2c2ccc(F)c(F)c2)ccc1O
InChIInChI=1S/C19H18F2N2O2/c20-14-5-3-11(8-15(14)21)23-12-2-4-13(18(25)9-12)19(23)10-1-6-17(24)16(22)7-10/h1,3,5-8,12-13,19,24H,2,4,9,22H2
InChIKeyFQGIRKNDYPDIBD-UHFFFAOYSA-N
XLogP3.55
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-hydroxyphenyl)-2-(3,4-difluorophenyl)-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of 3-(3-amino-4-hydroxyphenyl)-2-(3,4-difluorophenyl)-2-azabicyclo[2.2.2]octan-5-one (CID 84612683) is 3-(3-amino-4-hydroxyphenyl)-2-(3,4-difluorophenyl)-2-azabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for 3-(3-amino-4-hydroxyphenyl)-2-(3,4-difluorophenyl)-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for 3-(3-amino-4-hydroxyphenyl)-2-(3,4-difluorophenyl)-2-azabicyclo[2.2.2]octan-5-one is Nc1cc(C2C3CCC(CC3=O)N2c2ccc(F)c(F)c2)ccc1O.
What is the InChIKey of 3-(3-amino-4-hydroxyphenyl)-2-(3,4-difluorophenyl)-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is FQGIRKNDYPDIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O2/c20-14-5-3-11(8-15(14)21)23-12-2-4-13(18(25)9-12)19(23)10-1-6-17(24)16(22)7-10/h1,3,5-8,12-13,19,24H,2,4,9,22H2.
What are the key properties of 3-(3-amino-4-hydroxyphenyl)-2-(3,4-difluorophenyl)-2-azabicyclo[2.2.2]octan-5-one?
3-(3-amino-4-hydroxyphenyl)-2-(3,4-difluorophenyl)-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 344.36 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-hydroxyphenyl)-2-(3,4-difluorophenyl)-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 84612683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).