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

C23H17ClF2N6O3 — CID 146507857

IUPAC(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-cyano-1H-pyrazol-5-yl)-4-methyl-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(-c4cc(C#N)n[nH]4)c3n21
InChIInChI=1S/C23H17ClF2N6O3/c1-12-10-34-11-20-29-19-7-13(6-17(21(19)32(12)20)18-8-15(9-27)30-31-18)22(33)28-14-2-4-16(5-3-14)35-23(24,25)26/h2-8,12H,10-11H2,1H3,(H,28,33)(H,30,31)/t12-/m1/s1
InChIKeyRJXZTJRDDBZECJ-GFCCVEGCSA-N
MW498.88 g/mol
LogP4.81
Rot. Bonds5

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

(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-cyano-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (PubChem CID 146507857) has the molecular formula C23H17ClF2N6O3 and a molecular weight of 498.88 g/mol. Its IUPAC name is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-cyano-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide.

Molecular Properties

Compound Name(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-cyano-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
PubChem CID146507857
Molecular FormulaC23H17ClF2N6O3
Molecular Weight498.88 g/mol
Exact Mass498.10
IUPAC Name(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-cyano-1H-pyrazol-5-yl)-4-methyl-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(-c4cc(C#N)n[nH]4)c3n21
InChIInChI=1S/C23H17ClF2N6O3/c1-12-10-34-11-20-29-19-7-13(6-17(21(19)32(12)20)18-8-15(9-27)30-31-18)22(33)28-14-2-4-16(5-3-14)35-23(24,25)26/h2-8,12H,10-11H2,1H3,(H,28,33)(H,30,31)/t12-/m1/s1
InChIKeyRJXZTJRDDBZECJ-GFCCVEGCSA-N
XLogP4.81
TPSA117.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.88
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3-cyano-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The IUPAC name of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-cyano-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (CID 146507857) is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-cyano-1H-pyrazol-5-yl)-4-methyl-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]-6-(3-cyano-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The canonical SMILES for (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-cyano-1H-pyrazol-5-yl)-4-methyl-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(-c4cc(C#N)n[nH]4)c3n21.
What is the InChIKey of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-cyano-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The InChIKey is RJXZTJRDDBZECJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H17ClF2N6O3/c1-12-10-34-11-20-29-19-7-13(6-17(21(19)32(12)20)18-8-15(9-27)30-31-18)22(33)28-14-2-4-16(5-3-14)35-23(24,25)26/h2-8,12H,10-11H2,1H3,(H,28,33)(H,30,31)/t12-/m1/s1.
What are the key properties of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-cyano-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-cyano-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide has a molecular weight of 498.88 g/mol, XLogP of 4.81, 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]-6-(3-cyano-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 146507857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).