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

C22H17ClF2N4O4 — CID 146507871

IUPAC(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1,2-oxazol-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(-c4cnoc4)c3n21
InChIInChI=1S/C22H17ClF2N4O4/c1-12-9-31-11-19-28-18-7-13(6-17(20(18)29(12)19)14-8-26-32-10-14)21(30)27-15-2-4-16(5-3-15)33-22(23,24)25/h2-8,10,12H,9,11H2,1H3,(H,27,30)/t12-/m1/s1
InChIKeyCBYIRFSPAIUUNB-GFCCVEGCSA-N
MW474.85 g/mol
LogP5.20
Rot. Bonds5

About (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1,2-oxazol-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-(1,2-oxazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (PubChem CID 146507871) has the molecular formula C22H17ClF2N4O4 and a molecular weight of 474.85 g/mol. Its IUPAC name is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1,2-oxazol-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-(1,2-oxazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
PubChem CID146507871
Molecular FormulaC22H17ClF2N4O4
Molecular Weight474.85 g/mol
Exact Mass474.09
IUPAC Name(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1,2-oxazol-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(-c4cnoc4)c3n21
InChIInChI=1S/C22H17ClF2N4O4/c1-12-9-31-11-19-28-18-7-13(6-17(20(18)29(12)19)14-8-26-32-10-14)21(30)27-15-2-4-16(5-3-15)33-22(23,24)25/h2-8,10,12H,9,11H2,1H3,(H,27,30)/t12-/m1/s1
InChIKeyCBYIRFSPAIUUNB-GFCCVEGCSA-N
XLogP5.20
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.85
LogP ≤ 55.20
H-Bond Donors ≤ 51
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-(1,2-oxazol-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-(1,2-oxazol-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-(1,2-oxazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (CID 146507871) is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1,2-oxazol-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-(1,2-oxazol-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-(1,2-oxazol-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(-c4cnoc4)c3n21.
What is the InChIKey of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1,2-oxazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The InChIKey is CBYIRFSPAIUUNB-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H17ClF2N4O4/c1-12-9-31-11-19-28-18-7-13(6-17(20(18)29(12)19)14-8-26-32-10-14)21(30)27-15-2-4-16(5-3-15)33-22(23,24)25/h2-8,10,12H,9,11H2,1H3,(H,27,30)/t12-/m1/s1.
What are the key properties of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1,2-oxazol-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-(1,2-oxazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide has a molecular weight of 474.85 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 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-(1,2-oxazol-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 146507871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).