(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2H-triazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide

C21H17ClF2N6O3 — CID 146508281

IUPAC(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2H-triazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
SMILESC[C@@H]1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cn[nH]n4)c3n21
InChIInChI=1S/C21H17ClF2N6O3/c1-11-9-32-10-18-27-16-7-12(6-15(19(16)30(11)18)17-8-25-29-28-17)20(31)26-13-2-4-14(5-3-13)33-21(22,23)24/h2-8,11H,9-10H2,1H3,(H,26,31)(H,25,28,29)/t11-/m1/s1
InChIKeyJIOMKTUTWUHZJQ-LLVKDONJSA-N
MW474.86 g/mol
LogP4.33
Rot. Bonds5

About (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2H-triazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide

(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2H-triazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (PubChem CID 146508281) has the molecular formula C21H17ClF2N6O3 and a molecular weight of 474.86 g/mol. Its IUPAC name is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2H-triazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide.

Molecular Properties

Compound Name(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2H-triazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
PubChem CID146508281
Molecular FormulaC21H17ClF2N6O3
Molecular Weight474.86 g/mol
Exact Mass474.10
IUPAC Name(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2H-triazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
SMILESC[C@@H]1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cn[nH]n4)c3n21
InChIInChI=1S/C21H17ClF2N6O3/c1-11-9-32-10-18-27-16-7-12(6-15(19(16)30(11)18)17-8-25-29-28-17)20(31)26-13-2-4-14(5-3-13)33-21(22,23)24/h2-8,11H,9-10H2,1H3,(H,26,31)(H,25,28,29)/t11-/m1/s1
InChIKeyJIOMKTUTWUHZJQ-LLVKDONJSA-N
XLogP4.33
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.86
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2H-triazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2H-triazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The IUPAC name of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2H-triazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (CID 146508281) is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2H-triazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide.
What is the SMILES notation for (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2H-triazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The canonical SMILES for (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2H-triazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is C[C@@H]1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cn[nH]n4)c3n21.
What is the InChIKey of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2H-triazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The InChIKey is JIOMKTUTWUHZJQ-LLVKDONJSA-N. The full InChI is InChI=1S/C21H17ClF2N6O3/c1-11-9-32-10-18-27-16-7-12(6-15(19(16)30(11)18)17-8-25-29-28-17)20(31)26-13-2-4-14(5-3-13)33-21(22,23)24/h2-8,11H,9-10H2,1H3,(H,26,31)(H,25,28,29)/t11-/m1/s1.
What are the key properties of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2H-triazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2H-triazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide has a molecular weight of 474.86 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(2H-triazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 146508281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).