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

C23H20ClF2N5O3 — CID 146509070

IUPAC(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(4-methyl-1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
SMILESCc1cn[nH]c1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc2nc3n(c12)[C@H](C)COC3
InChIInChI=1S/C23H20ClF2N5O3/c1-12-9-27-30-20(12)17-7-14(8-18-21(17)31-13(2)10-33-11-19(31)29-18)22(32)28-15-3-5-16(6-4-15)34-23(24,25)26/h3-9,13H,10-11H2,1-2H3,(H,27,30)(H,28,32)/t13-/m1/s1
InChIKeyHTXGDIPOELGCGJ-CYBMUJFWSA-N
MW487.89 g/mol
LogP5.25
Rot. Bonds5

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

(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(4-methyl-1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (PubChem CID 146509070) has the molecular formula C23H20ClF2N5O3 and a molecular weight of 487.89 g/mol. Its IUPAC name is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(4-methyl-1H-pyrazol-5-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-(4-methyl-1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
PubChem CID146509070
Molecular FormulaC23H20ClF2N5O3
Molecular Weight487.89 g/mol
Exact Mass487.12
IUPAC Name(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(4-methyl-1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
SMILESCc1cn[nH]c1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc2nc3n(c12)[C@H](C)COC3
InChIInChI=1S/C23H20ClF2N5O3/c1-12-9-27-30-20(12)17-7-14(8-18-21(17)31-13(2)10-33-11-19(31)29-18)22(32)28-15-3-5-16(6-4-15)34-23(24,25)26/h3-9,13H,10-11H2,1-2H3,(H,27,30)(H,28,32)/t13-/m1/s1
InChIKeyHTXGDIPOELGCGJ-CYBMUJFWSA-N
XLogP5.25
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.89
LogP ≤ 55.25
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]-4-methyl-6-(4-methyl-1H-pyrazol-5-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-(4-methyl-1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (CID 146509070) is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(4-methyl-1H-pyrazol-5-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-(4-methyl-1H-pyrazol-5-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-(4-methyl-1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is Cc1cn[nH]c1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc2nc3n(c12)[C@H](C)COC3.
What is the InChIKey of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(4-methyl-1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The InChIKey is HTXGDIPOELGCGJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H20ClF2N5O3/c1-12-9-27-30-20(12)17-7-14(8-18-21(17)31-13(2)10-33-11-19(31)29-18)22(32)28-15-3-5-16(6-4-15)34-23(24,25)26/h3-9,13H,10-11H2,1-2H3,(H,27,30)(H,28,32)/t13-/m1/s1.
What are the key properties of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(4-methyl-1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-(4-methyl-1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide has a molecular weight of 487.89 g/mol, XLogP of 5.25, 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-(4-methyl-1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 146509070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).