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

C23H20ClF2N5O3 — CID 146509073

IUPAC(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-ethyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
SMILESCC[C@@H]1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n21
InChIInChI=1S/C23H20ClF2N5O3/c1-2-15-11-33-12-20-29-19-10-13(9-17(21(19)31(15)20)18-7-8-27-30-18)22(32)28-14-3-5-16(6-4-14)34-23(24,25)26/h3-10,15H,2,11-12H2,1H3,(H,27,30)(H,28,32)/t15-/m1/s1
InChIKeyRMWKSKZQCYBUBH-OAHLLOKOSA-N
MW487.89 g/mol
LogP5.33
Rot. Bonds6

About (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-ethyl-6-(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-ethyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (PubChem CID 146509073) 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-ethyl-6-(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-ethyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
PubChem CID146509073
Molecular FormulaC23H20ClF2N5O3
Molecular Weight487.89 g/mol
Exact Mass487.12
IUPAC Name(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-ethyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
SMILESCC[C@@H]1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4ccn[nH]4)c3n21
InChIInChI=1S/C23H20ClF2N5O3/c1-2-15-11-33-12-20-29-19-10-13(9-17(21(19)31(15)20)18-7-8-27-30-18)22(32)28-14-3-5-16(6-4-14)34-23(24,25)26/h3-10,15H,2,11-12H2,1H3,(H,27,30)(H,28,32)/t15-/m1/s1
InChIKeyRMWKSKZQCYBUBH-OAHLLOKOSA-N
XLogP5.33
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.89
LogP ≤ 55.33
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-ethyl-6-(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-ethyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (CID 146509073) is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-ethyl-6-(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-ethyl-6-(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-ethyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is CC[C@@H]1COCc2nc3cc(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-ethyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The InChIKey is RMWKSKZQCYBUBH-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H20ClF2N5O3/c1-2-15-11-33-12-20-29-19-10-13(9-17(21(19)31(15)20)18-7-8-27-30-18)22(32)28-14-3-5-16(6-4-14)34-23(24,25)26/h3-10,15H,2,11-12H2,1H3,(H,27,30)(H,28,32)/t15-/m1/s1.
What are the key properties of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-ethyl-6-(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-ethyl-6-(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 5.33, 6 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-ethyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 146509073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).