4-[(6-fluoroquinolin-2-yl)methoxy]-N'-hydroxy-2-(3-methyl-1-phenylcyclobutyl)benzenecarboximidamide

C28H26FN3O2 — CID 87650536

IUPAC4-[(6-fluoroquinolin-2-yl)methoxy]-N'-hydroxy-2-(3-methyl-1-phenylcyclobutyl)benzenecarboximidamide
SMILESCC1CC(c2ccccc2)(c2cc(OCc3ccc4cc(F)ccc4n3)ccc2/C(N)=N/O)C1
InChIInChI=1S/C28H26FN3O2/c1-18-15-28(16-18,20-5-3-2-4-6-20)25-14-23(10-11-24(25)27(30)32-33)34-17-22-9-7-19-13-21(29)8-12-26(19)31-22/h2-14,18,33H,15-17H2,1H3,(H2,30,32)
InChIKeyDAYWQXUYBOMQJW-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.76
Rot. Bonds6

About 4-[(6-fluoroquinolin-2-yl)methoxy]-N'-hydroxy-2-(3-methyl-1-phenylcyclobutyl)benzenecarboximidamide

4-[(6-fluoroquinolin-2-yl)methoxy]-N'-hydroxy-2-(3-methyl-1-phenylcyclobutyl)benzenecarboximidamide (PubChem CID 87650536) has the molecular formula C28H26FN3O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is 4-[(6-fluoroquinolin-2-yl)methoxy]-N'-hydroxy-2-(3-methyl-1-phenylcyclobutyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-[(6-fluoroquinolin-2-yl)methoxy]-N'-hydroxy-2-(3-methyl-1-phenylcyclobutyl)benzenecarboximidamide
PubChem CID87650536
Molecular FormulaC28H26FN3O2
Molecular Weight455.53 g/mol
Exact Mass455.20
IUPAC Name4-[(6-fluoroquinolin-2-yl)methoxy]-N'-hydroxy-2-(3-methyl-1-phenylcyclobutyl)benzenecarboximidamide
SMILESCC1CC(c2ccccc2)(c2cc(OCc3ccc4cc(F)ccc4n3)ccc2/C(N)=N/O)C1
InChIInChI=1S/C28H26FN3O2/c1-18-15-28(16-18,20-5-3-2-4-6-20)25-14-23(10-11-24(25)27(30)32-33)34-17-22-9-7-19-13-21(29)8-12-26(19)31-22/h2-14,18,33H,15-17H2,1H3,(H2,30,32)
InChIKeyDAYWQXUYBOMQJW-UHFFFAOYSA-N
XLogP5.76
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.76
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;methane;2-(3-methyl-1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)phenol
CID 143292387
6-fluoro-2-[[3-(1-phenylcyclopentyl)phenoxy]methyl]quinoline
CID 141150955
2-(3,3-dimethyl-1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzohydrazide
CID 68896899
6-fluoro-2-[[3-(1-phenylcyclopentyl)-4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline
CID 11848389
2-[[4-methyl-3-(2-phenyl-2-bicyclo[2.2.1]heptanyl)phenoxy]methyl]quinoline
CID 70950439
cyclohexyl-[4-[(6-fluoroquinolin-2-yl)methoxy]phenyl]methanol
CID 11793224
5-fluoro-N'-hydroxy-2-(phenoxymethyl)benzenecarboximidamide
CID 76994491
CID 89063446
CID 89063446
[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 70696347
methyl 2-[(1S,2S,4S)-2-(2-fluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate
CID 70696344
quinolin-2-ylmethyl 2-fluoro-4-(quinolin-2-ylmethoxy)benzoate
CID 68576822
2-methyl-4-(quinolin-2-ylmethoxy)benzoic acid
CID 67896812

Frequently Asked Questions

What is the IUPAC name of 4-[(6-fluoroquinolin-2-yl)methoxy]-N'-hydroxy-2-(3-methyl-1-phenylcyclobutyl)benzenecarboximidamide?
The IUPAC name of 4-[(6-fluoroquinolin-2-yl)methoxy]-N'-hydroxy-2-(3-methyl-1-phenylcyclobutyl)benzenecarboximidamide (CID 87650536) is 4-[(6-fluoroquinolin-2-yl)methoxy]-N'-hydroxy-2-(3-methyl-1-phenylcyclobutyl)benzenecarboximidamide.
What is the SMILES notation for 4-[(6-fluoroquinolin-2-yl)methoxy]-N'-hydroxy-2-(3-methyl-1-phenylcyclobutyl)benzenecarboximidamide?
The canonical SMILES for 4-[(6-fluoroquinolin-2-yl)methoxy]-N'-hydroxy-2-(3-methyl-1-phenylcyclobutyl)benzenecarboximidamide is CC1CC(c2ccccc2)(c2cc(OCc3ccc4cc(F)ccc4n3)ccc2/C(N)=N/O)C1.
What is the InChIKey of 4-[(6-fluoroquinolin-2-yl)methoxy]-N'-hydroxy-2-(3-methyl-1-phenylcyclobutyl)benzenecarboximidamide?
The InChIKey is DAYWQXUYBOMQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2/c1-18-15-28(16-18,20-5-3-2-4-6-20)25-14-23(10-11-24(25)27(30)32-33)34-17-22-9-7-19-13-21(29)8-12-26(19)31-22/h2-14,18,33H,15-17H2,1H3,(H2,30,32).
What are the key properties of 4-[(6-fluoroquinolin-2-yl)methoxy]-N'-hydroxy-2-(3-methyl-1-phenylcyclobutyl)benzenecarboximidamide?
4-[(6-fluoroquinolin-2-yl)methoxy]-N'-hydroxy-2-(3-methyl-1-phenylcyclobutyl)benzenecarboximidamide has a molecular weight of 455.53 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-fluoroquinolin-2-yl)methoxy]-N'-hydroxy-2-(3-methyl-1-phenylcyclobutyl)benzenecarboximidamide is sourced from PubChem (CID 87650536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).