7-fluoro-6-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine;hydrochloride

C17H21ClFN3O — CID 126566608

IUPAC7-fluoro-6-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine;hydrochloride
SMILESCc1ccc2c(N[C@@H]3C4CCN(CC4)C34CC4)noc2c1F.Cl
InChIInChI=1S/C17H20FN3O.ClH/c1-10-2-3-12-14(13(10)18)22-20-16(12)19-15-11-4-8-21(9-5-11)17(15)6-7-17;/h2-3,11,15H,4-9H2,1H3,(H,19,20);1H/t15-;/m1./s1
InChIKeyQFNWYXLKAGRNRA-XFULWGLBSA-N
MW337.83 g/mol
LogP3.74
Rot. Bonds2

About 7-fluoro-6-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine;hydrochloride

7-fluoro-6-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine;hydrochloride (PubChem CID 126566608) has the molecular formula C17H21ClFN3O and a molecular weight of 337.83 g/mol. Its IUPAC name is 7-fluoro-6-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine;hydrochloride.

Molecular Properties

Compound Name7-fluoro-6-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine;hydrochloride
PubChem CID126566608
Molecular FormulaC17H21ClFN3O
Molecular Weight337.83 g/mol
Exact Mass337.14
IUPAC Name7-fluoro-6-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine;hydrochloride
SMILESCc1ccc2c(N[C@@H]3C4CCN(CC4)C34CC4)noc2c1F.Cl
InChIInChI=1S/C17H20FN3O.ClH/c1-10-2-3-12-14(13(10)18)22-20-16(12)19-15-11-4-8-21(9-5-11)17(15)6-7-17;/h2-3,11,15H,4-9H2,1H3,(H,19,20);1H/t15-;/m1./s1
InChIKeyQFNWYXLKAGRNRA-XFULWGLBSA-N
XLogP3.74
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-fluoro-6-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

N-((1-benzylpiperidin-4-yl)methyl)benzo[d]isoxazol-3-amine
CID 9996198
N-(2-(1-benzylpiperidin-4-yl)ethyl)benzo[d]isoxazol-3-amine
CID 10449628
N-(2-(4-(benzo[d]isoxazol-3-yl)piperazin-1-yl)ethyl)-4-fluorobenzamide
CID 49788939
3-Piperazin-1-yl-benzo[d]isoxazole hydrochloride
CID 13232476
4-(4-Benzo[d]isoxazol-3-yl-piperazin-1-yl)-1-(4-fluoro-phenyl)-butan-1-one
CID 13232488
3-(Piperazin-1-yl)-1,2-benzoxazole
CID 13232475
N-cyclopropyl-4-methyl-3-(3-piperidin-1-yl-1,2-benzoxazol-6-yl)benzamide
CID 70689029
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-fluoro-1,2-benzoxazol-3-amine
CID 124125814
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-6-methyl-1,2-benzoxazol-3-amine
CID 124125892
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-fluoro-1,2-benzoxazol-3-amine
CID 134495709
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-1,2-benzoxazol-3-amine
CID 134495725
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-4-fluoro-1,2-benzoxazol-3-amine
CID 134495730

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine;hydrochloride?
The IUPAC name of 7-fluoro-6-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine;hydrochloride (CID 126566608) is 7-fluoro-6-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine;hydrochloride.
What is the SMILES notation for 7-fluoro-6-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine;hydrochloride?
The canonical SMILES for 7-fluoro-6-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine;hydrochloride is Cc1ccc2c(N[C@@H]3C4CCN(CC4)C34CC4)noc2c1F.Cl.
What is the InChIKey of 7-fluoro-6-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine;hydrochloride?
The InChIKey is QFNWYXLKAGRNRA-XFULWGLBSA-N. The full InChI is InChI=1S/C17H20FN3O.ClH/c1-10-2-3-12-14(13(10)18)22-20-16(12)19-15-11-4-8-21(9-5-11)17(15)6-7-17;/h2-3,11,15H,4-9H2,1H3,(H,19,20);1H/t15-;/m1./s1.
What are the key properties of 7-fluoro-6-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine;hydrochloride?
7-fluoro-6-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine;hydrochloride has a molecular weight of 337.83 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine;hydrochloride is sourced from PubChem (CID 126566608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).