N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-1,2-benzoxazol-3-amine

C14H15ClFN3O — CID 134495725

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-1,2-benzoxazol-3-amine
SMILESFc1cc2c(N[C@@H]3CN4CCC3CC4)noc2cc1Cl
InChIInChI=1S/C14H15ClFN3O/c15-10-6-13-9(5-11(10)16)14(18-20-13)17-12-7-19-3-1-8(12)2-4-19/h5-6,8,12H,1-4,7H2,(H,17,18)/t12-/m1/s1
InChIKeyIVTRXPMSFBAVFZ-GFCCVEGCSA-N
MW295.75 g/mol
LogP3.13
Rot. Bonds2

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-1,2-benzoxazol-3-amine

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-1,2-benzoxazol-3-amine (PubChem CID 134495725) has the molecular formula C14H15ClFN3O and a molecular weight of 295.75 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-1,2-benzoxazol-3-amine.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-1,2-benzoxazol-3-amine
PubChem CID134495725
Molecular FormulaC14H15ClFN3O
Molecular Weight295.75 g/mol
Exact Mass295.09
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-1,2-benzoxazol-3-amine
SMILESFc1cc2c(N[C@@H]3CN4CCC3CC4)noc2cc1Cl
InChIInChI=1S/C14H15ClFN3O/c15-10-6-13-9(5-11(10)16)14(18-20-13)17-12-7-19-3-1-8(12)2-4-19/h5-6,8,12H,1-4,7H2,(H,17,18)/t12-/m1/s1
InChIKeyIVTRXPMSFBAVFZ-GFCCVEGCSA-N
XLogP3.13
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-1,2-benzoxazol-3-amine?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-1,2-benzoxazol-3-amine (CID 134495725) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-1,2-benzoxazol-3-amine.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-1,2-benzoxazol-3-amine?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-1,2-benzoxazol-3-amine is Fc1cc2c(N[C@@H]3CN4CCC3CC4)noc2cc1Cl.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-1,2-benzoxazol-3-amine?
The InChIKey is IVTRXPMSFBAVFZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H15ClFN3O/c15-10-6-13-9(5-11(10)16)14(18-20-13)17-12-7-19-3-1-8(12)2-4-19/h5-6,8,12H,1-4,7H2,(H,17,18)/t12-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-1,2-benzoxazol-3-amine?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-1,2-benzoxazol-3-amine has a molecular weight of 295.75 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-1,2-benzoxazol-3-amine is sourced from PubChem (CID 134495725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).