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

About (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyridazin-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-pyridazin-4-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (PubChem CID 146509068) has the molecular formula C23H18ClF2N5O3 and a molecular weight of 485.88 g/mol. Its IUPAC name is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyridazin-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-pyridazin-4-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
PubChem CID	146509068
Molecular Formula	C23H18ClF2N5O3
Molecular Weight	485.88 g/mol
Exact Mass	485.11
IUPAC Name	(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyridazin-4-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
SMILES	C[C@@H]1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccnnc4)c3n21
InChI	InChI=1S/C23H18ClF2N5O3/c1-13-11-33-12-20-30-19-9-15(8-18(21(19)31(13)20)14-6-7-27-28-10-14)22(32)29-16-2-4-17(5-3-16)34-23(24,25)26/h2-10,13H,11-12H2,1H3,(H,29,32)/t13-/m1/s1
InChIKey	YNQQWUGAUZWHGS-CYBMUJFWSA-N
XLogP	5.00
TPSA	91.16 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.88
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyridazin-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-pyridazin-4-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (CID 146509068) is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyridazin-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-pyridazin-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-pyridazin-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(-c4ccnnc4)c3n21.

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

The InChIKey is YNQQWUGAUZWHGS-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H18ClF2N5O3/c1-13-11-33-12-20-30-19-9-15(8-18(21(19)31(13)20)14-6-7-27-28-10-14)22(32)29-16-2-4-17(5-3-16)34-23(24,25)26/h2-10,13H,11-12H2,1H3,(H,29,32)/t13-/m1/s1.

What are the key properties of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyridazin-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-pyridazin-4-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide has a molecular weight of 485.88 g/mol, XLogP of 5.00, 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-pyridazin-4-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 146509068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).