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

C22H16ClF2N5O3 — CID 146458702

IUPAC(1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-pyridazin-3-yl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide
SMILESC[C@@H]1COc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cccnn4)c3n21
InChIInChI=1S/C22H16ClF2N5O3/c1-12-11-32-21-28-18-10-13(9-16(19(18)30(12)21)17-3-2-8-26-29-17)20(31)27-14-4-6-15(7-5-14)33-22(23,24)25/h2-10,12H,11H2,1H3,(H,27,31)/t12-/m1/s1
InChIKeyNEIXOEOTOUWAOI-GFCCVEGCSA-N
MW471.85 g/mol
LogP4.87
Rot. Bonds5

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

(1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-pyridazin-3-yl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide (PubChem CID 146458702) has the molecular formula C22H16ClF2N5O3 and a molecular weight of 471.85 g/mol. Its IUPAC name is (1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-pyridazin-3-yl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide.

Molecular Properties

Compound Name(1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-pyridazin-3-yl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide
PubChem CID146458702
Molecular FormulaC22H16ClF2N5O3
Molecular Weight471.85 g/mol
Exact Mass471.09
IUPAC Name(1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-pyridazin-3-yl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide
SMILESC[C@@H]1COc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cccnn4)c3n21
InChIInChI=1S/C22H16ClF2N5O3/c1-12-11-32-21-28-18-10-13(9-16(19(18)30(12)21)17-3-2-8-26-29-17)20(31)27-14-4-6-15(7-5-14)33-22(23,24)25/h2-10,12H,11H2,1H3,(H,27,31)/t12-/m1/s1
InChIKeyNEIXOEOTOUWAOI-GFCCVEGCSA-N
XLogP4.87
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.85
LogP ≤ 54.87
H-Bond Donors ≤ 51
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 (1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-pyridazin-3-yl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide?
The IUPAC name of (1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-pyridazin-3-yl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide (CID 146458702) is (1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-pyridazin-3-yl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide.
What is the SMILES notation for (1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-pyridazin-3-yl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide?
The canonical SMILES for (1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-pyridazin-3-yl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide is C[C@@H]1COc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cccnn4)c3n21.
What is the InChIKey of (1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-pyridazin-3-yl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide?
The InChIKey is NEIXOEOTOUWAOI-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H16ClF2N5O3/c1-12-11-32-21-28-18-10-13(9-16(19(18)30(12)21)17-3-2-8-26-29-17)20(31)27-14-4-6-15(7-5-14)33-22(23,24)25/h2-10,12H,11H2,1H3,(H,27,31)/t12-/m1/s1.
What are the key properties of (1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-pyridazin-3-yl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide?
(1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-pyridazin-3-yl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide has a molecular weight of 471.85 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-pyridazin-3-yl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide is sourced from PubChem (CID 146458702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).