2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine

C17H23F2N3O — CID 123232008

IUPAC2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine
SMILESCN1CC2CN(C3COC(c4cc(F)ccc4F)C(N)C3)C2C1
InChIInChI=1S/C17H23F2N3O/c1-21-6-10-7-22(16(10)8-21)12-5-15(20)17(23-9-12)13-4-11(18)2-3-14(13)19/h2-4,10,12,15-17H,5-9,20H2,1H3
InChIKeyJXTDNNBOCLANSD-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.37
Rot. Bonds2

About 2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine

2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine (PubChem CID 123232008) has the molecular formula C17H23F2N3O and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine
PubChem CID123232008
Molecular FormulaC17H23F2N3O
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine
SMILESCN1CC2CN(C3COC(c4cc(F)ccc4F)C(N)C3)C2C1
InChIInChI=1S/C17H23F2N3O/c1-21-6-10-7-22(16(10)8-21)12-5-15(20)17(23-9-12)13-4-11(18)2-3-14(13)19/h2-4,10,12,15-17H,5-9,20H2,1H3
InChIKeyJXTDNNBOCLANSD-UHFFFAOYSA-N
XLogP1.37
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine?
The IUPAC name of 2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine (CID 123232008) is 2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine.
What is the SMILES notation for 2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine?
The canonical SMILES for 2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine is CN1CC2CN(C3COC(c4cc(F)ccc4F)C(N)C3)C2C1.
What is the InChIKey of 2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine?
The InChIKey is JXTDNNBOCLANSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O/c1-21-6-10-7-22(16(10)8-21)12-5-15(20)17(23-9-12)13-4-11(18)2-3-14(13)19/h2-4,10,12,15-17H,5-9,20H2,1H3.
What are the key properties of 2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine?
2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine has a molecular weight of 323.39 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine is sourced from PubChem (CID 123232008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).