N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(1,4-oxazepan-6-ylamino)-3H-benzimidazole-4-carboximidamide

C19H18ClF3N6O2 — CID 122686608

IUPACN'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(1,4-oxazepan-6-ylamino)-3H-benzimidazole-4-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Cl)c1)c1cc(F)c(F)c2nc(NC3CNCCOC3)[nH]c12
InChIInChI=1S/C19H18ClF3N6O2/c20-12-5-9(1-2-13(12)21)25-18(29-30)11-6-14(22)15(23)17-16(11)27-19(28-17)26-10-7-24-3-4-31-8-10/h1-2,5-6,10,24,30H,3-4,7-8H2,(H,25,29)(H2,26,27,28)
InChIKeyAJBQJCGIIRXZOA-UHFFFAOYSA-N
MW454.84 g/mol
LogP3.09
Rot. Bonds4

About N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(1,4-oxazepan-6-ylamino)-3H-benzimidazole-4-carboximidamide

N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(1,4-oxazepan-6-ylamino)-3H-benzimidazole-4-carboximidamide (PubChem CID 122686608) has the molecular formula C19H18ClF3N6O2 and a molecular weight of 454.84 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(1,4-oxazepan-6-ylamino)-3H-benzimidazole-4-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(1,4-oxazepan-6-ylamino)-3H-benzimidazole-4-carboximidamide
PubChem CID122686608
Molecular FormulaC19H18ClF3N6O2
Molecular Weight454.84 g/mol
Exact Mass454.11
IUPAC NameN'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(1,4-oxazepan-6-ylamino)-3H-benzimidazole-4-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Cl)c1)c1cc(F)c(F)c2nc(NC3CNCCOC3)[nH]c12
InChIInChI=1S/C19H18ClF3N6O2/c20-12-5-9(1-2-13(12)21)25-18(29-30)11-6-14(22)15(23)17-16(11)27-19(28-17)26-10-7-24-3-4-31-8-10/h1-2,5-6,10,24,30H,3-4,7-8H2,(H,25,29)(H2,26,27,28)
InChIKeyAJBQJCGIIRXZOA-UHFFFAOYSA-N
XLogP3.09
TPSA106.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.84
LogP ≤ 53.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(piperidin-3-ylamino)-3H-benzimidazole-4-carboximidamide
CID 122687035
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide
CID 122686788
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(morpholin-3-ylmethylamino)-3H-benzimidazole-4-carboximidamide
CID 122687360
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(oxolan-3-ylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097897
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[(2-methylpyrazol-3-yl)methylamino]-3H-benzimidazole-4-carboximidamide
CID 122686905
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-methylsulfonylethylamino)-3H-benzimidazole-4-carboximidamide
CID 122686919
N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-methylpiperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide
CID 122686811
N'-(3-chloro-4-fluorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122687715
N'-(3-chloro-4-fluorophenyl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122687111
N'-(3-chloro-4-fluorophenyl)-2-[(cyclopropylmethylamino)methyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122686765
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(1H-imidazol-2-ylmethylamino)-3H-benzimidazole-4-carboximidamide
CID 122686988
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-4-carboximidamide
CID 122687206

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(1,4-oxazepan-6-ylamino)-3H-benzimidazole-4-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(1,4-oxazepan-6-ylamino)-3H-benzimidazole-4-carboximidamide (CID 122686608) is N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(1,4-oxazepan-6-ylamino)-3H-benzimidazole-4-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(1,4-oxazepan-6-ylamino)-3H-benzimidazole-4-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(1,4-oxazepan-6-ylamino)-3H-benzimidazole-4-carboximidamide is ON/C(=N\c1ccc(F)c(Cl)c1)c1cc(F)c(F)c2nc(NC3CNCCOC3)[nH]c12.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(1,4-oxazepan-6-ylamino)-3H-benzimidazole-4-carboximidamide?
The InChIKey is AJBQJCGIIRXZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N6O2/c20-12-5-9(1-2-13(12)21)25-18(29-30)11-6-14(22)15(23)17-16(11)27-19(28-17)26-10-7-24-3-4-31-8-10/h1-2,5-6,10,24,30H,3-4,7-8H2,(H,25,29)(H2,26,27,28).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(1,4-oxazepan-6-ylamino)-3H-benzimidazole-4-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(1,4-oxazepan-6-ylamino)-3H-benzimidazole-4-carboximidamide has a molecular weight of 454.84 g/mol, XLogP of 3.09, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(1,4-oxazepan-6-ylamino)-3H-benzimidazole-4-carboximidamide is sourced from PubChem (CID 122686608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).