(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-fluoro-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide

C22H17ClF3N5O3 — CID 146507848

IUPAC(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-fluoro-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide
SMILESC[C@@H]1CCOc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4[nH]ncc4F)c3n21
InChIInChI=1S/C22H17ClF3N5O3/c1-11-6-7-33-21-29-17-9-12(8-15(19(17)31(11)21)18-16(24)10-27-30-18)20(32)28-13-2-4-14(5-3-13)34-22(23,25)26/h2-5,8-11H,6-7H2,1H3,(H,27,30)(H,28,32)/t11-/m1/s1
InChIKeyZOZHHMYNTJGSGR-LLVKDONJSA-N
MW491.86 g/mol
LogP5.33
Rot. Bonds5

About (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-fluoro-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide

(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-fluoro-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide (PubChem CID 146507848) has the molecular formula C22H17ClF3N5O3 and a molecular weight of 491.86 g/mol. Its IUPAC name is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-fluoro-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide.

Molecular Properties

Compound Name(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-fluoro-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide
PubChem CID146507848
Molecular FormulaC22H17ClF3N5O3
Molecular Weight491.86 g/mol
Exact Mass491.10
IUPAC Name(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-fluoro-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide
SMILESC[C@@H]1CCOc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4[nH]ncc4F)c3n21
InChIInChI=1S/C22H17ClF3N5O3/c1-11-6-7-33-21-29-17-9-12(8-15(19(17)31(11)21)18-16(24)10-27-30-18)20(32)28-13-2-4-14(5-3-13)34-22(23,25)26/h2-5,8-11H,6-7H2,1H3,(H,27,30)(H,28,32)/t11-/m1/s1
InChIKeyZOZHHMYNTJGSGR-LLVKDONJSA-N
XLogP5.33
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.86
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-fluoro-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide?
The IUPAC name of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-fluoro-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide (CID 146507848) is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-fluoro-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide.
What is the SMILES notation for (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-fluoro-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide?
The canonical SMILES for (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-fluoro-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide is C[C@@H]1CCOc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4[nH]ncc4F)c3n21.
What is the InChIKey of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-fluoro-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide?
The InChIKey is ZOZHHMYNTJGSGR-LLVKDONJSA-N. The full InChI is InChI=1S/C22H17ClF3N5O3/c1-11-6-7-33-21-29-17-9-12(8-15(19(17)31(11)21)18-16(24)10-27-30-18)20(32)28-13-2-4-14(5-3-13)34-22(23,25)26/h2-5,8-11H,6-7H2,1H3,(H,27,30)(H,28,32)/t11-/m1/s1.
What are the key properties of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-fluoro-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide?
(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-fluoro-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide has a molecular weight of 491.86 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-fluoro-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 146507848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).