N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-3-cyano-2-fluoro-N-hydroxybenzenecarboximidamide

C15H16ClFN4O — CID 134508445

IUPACN'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-3-cyano-2-fluoro-N-hydroxybenzenecarboximidamide
SMILESN#Cc1c(Cl)ccc(/C(=N/[C@H]2CN3CCC2CC3)NO)c1F
InChIInChI=1S/C15H16ClFN4O/c16-12-2-1-10(14(17)11(12)7-18)15(20-22)19-13-8-21-5-3-9(13)4-6-21/h1-2,9,13,22H,3-6,8H2,(H,19,20)/t13-/m0/s1
InChIKeyYQPFZTHPRVPSJB-ZDUSSCGKSA-N
MW322.77 g/mol
LogP2.17
Rot. Bonds2

About N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-3-cyano-2-fluoro-N-hydroxybenzenecarboximidamide

N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-3-cyano-2-fluoro-N-hydroxybenzenecarboximidamide (PubChem CID 134508445) has the molecular formula C15H16ClFN4O and a molecular weight of 322.77 g/mol. Its IUPAC name is N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-3-cyano-2-fluoro-N-hydroxybenzenecarboximidamide.

Molecular Properties

Compound NameN'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-3-cyano-2-fluoro-N-hydroxybenzenecarboximidamide
PubChem CID134508445
Molecular FormulaC15H16ClFN4O
Molecular Weight322.77 g/mol
Exact Mass322.10
IUPAC NameN'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-3-cyano-2-fluoro-N-hydroxybenzenecarboximidamide
SMILESN#Cc1c(Cl)ccc(/C(=N/[C@H]2CN3CCC2CC3)NO)c1F
InChIInChI=1S/C15H16ClFN4O/c16-12-2-1-10(14(17)11(12)7-18)15(20-22)19-13-8-21-5-3-9(13)4-6-21/h1-2,9,13,22H,3-6,8H2,(H,19,20)/t13-/m0/s1
InChIKeyYQPFZTHPRVPSJB-ZDUSSCGKSA-N
XLogP2.17
TPSA71.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,4-difluoro-N-hydroxybenzenecarboximidamide
CID 134508340
N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-3-methoxy-4-methylbenzenecarboximidamide
CID 134508527
N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-pyrazol-1-ylbenzenecarboximidamide
CID 134508455
3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-chloro-1,2-benzoxazole-7-carbonitrile;hydrochloride
CID 134495718
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-6-fluoropyridine-2-carboxamide
CID 22243337
2-chloro-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile
CID 62501418
4-chloro-2-cyano-3-(trifluoromethyl)benzoic acid
CID 118845235
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,4-dichlorobenzamide
CID 3523885
2-amino-N-(4-chloro-3-cyanophenyl)-4-fluoro-5-(4-hydroxypiperidin-1-yl)sulfonylbenzamide
CID 162644771
2-chloro-6-[3-(methylamino)piperidin-1-yl]benzonitrile
CID 62547970
methyl 3-bromo-4-chloro-2-cyanobenzoate
CID 130621239
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-cyanothiophene-2-carboxamide
CID 18181357

Frequently Asked Questions

What is the IUPAC name of N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-3-cyano-2-fluoro-N-hydroxybenzenecarboximidamide?
The IUPAC name of N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-3-cyano-2-fluoro-N-hydroxybenzenecarboximidamide (CID 134508445) is N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-3-cyano-2-fluoro-N-hydroxybenzenecarboximidamide.
What is the SMILES notation for N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-3-cyano-2-fluoro-N-hydroxybenzenecarboximidamide?
The canonical SMILES for N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-3-cyano-2-fluoro-N-hydroxybenzenecarboximidamide is N#Cc1c(Cl)ccc(/C(=N/[C@H]2CN3CCC2CC3)NO)c1F.
What is the InChIKey of N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-3-cyano-2-fluoro-N-hydroxybenzenecarboximidamide?
The InChIKey is YQPFZTHPRVPSJB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16ClFN4O/c16-12-2-1-10(14(17)11(12)7-18)15(20-22)19-13-8-21-5-3-9(13)4-6-21/h1-2,9,13,22H,3-6,8H2,(H,19,20)/t13-/m0/s1.
What are the key properties of N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-3-cyano-2-fluoro-N-hydroxybenzenecarboximidamide?
N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-3-cyano-2-fluoro-N-hydroxybenzenecarboximidamide has a molecular weight of 322.77 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-3-cyano-2-fluoro-N-hydroxybenzenecarboximidamide is sourced from PubChem (CID 134508445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).