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

C22H18ClF2N5O3 — CID 146508282

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

(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide (PubChem CID 146508282) has the molecular formula C22H18ClF2N5O3 and a molecular weight of 473.87 g/mol. Its IUPAC name is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide
• PubChem CID: 146508282
• Molecular Formula: C22H18ClF2N5O3
• Molecular Weight: 473.87 g/mol
• Exact Mass: 473.11
• IUPAC Name: (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide
• SMILES: C[C@@H]1CCOc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n21
• InChI: InChI=1S/C22H18ClF2N5O3/c1-12-7-9-32-21-28-18-11-13(10-16(19(18)30(12)21)17-6-8-26-29-17)20(31)27-14-2-4-15(5-3-14)33-22(23,24)25/h2-6,8,10-12H,7,9H2,1H3,(H,26,29)(H,27,31)/t12-/m1/s1
• InChIKey: QYPCRNHUDMNGDA-GFCCVEGCSA-N
• XLogP: 5.19
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.87
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide?

The IUPAC name of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide (CID 146508282) is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1H-pyrazol-5-yl)-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]-4-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide?

The canonical SMILES for (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1H-pyrazol-5-yl)-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(-c4ccn[nH]4)c3n21.

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

The InChIKey is QYPCRNHUDMNGDA-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H18ClF2N5O3/c1-12-7-9-32-21-28-18-11-13(10-16(19(18)30(12)21)17-6-8-26-29-17)20(31)27-14-2-4-15(5-3-14)33-22(23,24)25/h2-6,8,10-12H,7,9H2,1H3,(H,26,29)(H,27,31)/t12-/m1/s1.

What are the key properties of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide?

(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide has a molecular weight of 473.87 g/mol, XLogP of 5.19, 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]-4-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 146508282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).