5-fluoro-N'-hydroxy-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide

C14H20FN3O2 — CID 76994225

IUPAC5-fluoro-N'-hydroxy-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide
SMILESCC1CN(Cc2ccc(F)cc2C(N)=NO)CCCO1
InChIInChI=1S/C14H20FN3O2/c1-10-8-18(5-2-6-20-10)9-11-3-4-12(15)7-13(11)14(16)17-19/h3-4,7,10,19H,2,5-6,8-9H2,1H3,(H2,16,17)
InChIKeyBKIQMUFRTJMUIT-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.53
Rot. Bonds3

About 5-fluoro-N'-hydroxy-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide

5-fluoro-N'-hydroxy-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide (PubChem CID 76994225) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is 5-fluoro-N'-hydroxy-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-N'-hydroxy-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide
PubChem CID76994225
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name5-fluoro-N'-hydroxy-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide
SMILESCC1CN(Cc2ccc(F)cc2C(N)=NO)CCCO1
InChIInChI=1S/C14H20FN3O2/c1-10-8-18(5-2-6-20-10)9-11-3-4-12(15)7-13(11)14(16)17-19/h3-4,7,10,19H,2,5-6,8-9H2,1H3,(H2,16,17)
InChIKeyBKIQMUFRTJMUIT-UHFFFAOYSA-N
XLogP1.53
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.53
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

5-fluoro-2-[(2-methylmorpholin-4-yl)methyl]benzoic acid
CID 55170973
N'-hydroxy-3-methyl-4-[(2-methylmorpholin-4-yl)methyl]benzenecarboximidamide
CID 114482438
N'-hydroxy-2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide
CID 106789382
2-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 76994220
2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 76994241
[4-fluoro-2-[(2-methylmorpholin-4-yl)methyl]phenyl]methanamine
CID 64768324
2-[(2,3-dimethylpiperidin-1-yl)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 76994486
1-[5-fluoro-2-hydroxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethanone
CID 62974337
5-fluoro-N'-hydroxy-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 106836113
4-fluoro-2-[(2-methylmorpholin-4-yl)methyl]phenol
CID 103947504
5-fluoro-N'-hydroxy-2-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 76997460
5-fluoro-N'-hydroxy-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide
CID 55171557

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N'-hydroxy-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide?
The IUPAC name of 5-fluoro-N'-hydroxy-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide (CID 76994225) is 5-fluoro-N'-hydroxy-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-N'-hydroxy-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide?
The canonical SMILES for 5-fluoro-N'-hydroxy-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide is CC1CN(Cc2ccc(F)cc2C(N)=NO)CCCO1.
What is the InChIKey of 5-fluoro-N'-hydroxy-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide?
The InChIKey is BKIQMUFRTJMUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-10-8-18(5-2-6-20-10)9-11-3-4-12(15)7-13(11)14(16)17-19/h3-4,7,10,19H,2,5-6,8-9H2,1H3,(H2,16,17).
What are the key properties of 5-fluoro-N'-hydroxy-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide?
5-fluoro-N'-hydroxy-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide has a molecular weight of 281.33 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N'-hydroxy-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 76994225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).