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

C25H22ClF2N5O3 — CID 146507866

IUPAC(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(5-cyclopropyl-1H-pyrazol-3-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
SMILESC[C@@H]1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cc(C5CC5)[nH]n4)c3n21
InChIInChI=1S/C25H22ClF2N5O3/c1-13-11-35-12-22-30-21-9-15(24(34)29-16-4-6-17(7-5-16)36-25(26,27)28)8-18(23(21)33(13)22)20-10-19(31-32-20)14-2-3-14/h4-10,13-14H,2-3,11-12H2,1H3,(H,29,34)(H,31,32)/t13-/m1/s1
InChIKeyCBOXVYADDTUDDB-CYBMUJFWSA-N
MW513.93 g/mol
LogP5.82
Rot. Bonds6

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

(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(5-cyclopropyl-1H-pyrazol-3-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (PubChem CID 146507866) has the molecular formula C25H22ClF2N5O3 and a molecular weight of 513.93 g/mol. Its IUPAC name is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(5-cyclopropyl-1H-pyrazol-3-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide.

Molecular Properties

Compound Name(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(5-cyclopropyl-1H-pyrazol-3-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
PubChem CID146507866
Molecular FormulaC25H22ClF2N5O3
Molecular Weight513.93 g/mol
Exact Mass513.14
IUPAC Name(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(5-cyclopropyl-1H-pyrazol-3-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
SMILESC[C@@H]1COCc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cc(C5CC5)[nH]n4)c3n21
InChIInChI=1S/C25H22ClF2N5O3/c1-13-11-35-12-22-30-21-9-15(24(34)29-16-4-6-17(7-5-16)36-25(26,27)28)8-18(23(21)33(13)22)20-10-19(31-32-20)14-2-3-14/h4-10,13-14H,2-3,11-12H2,1H3,(H,29,34)(H,31,32)/t13-/m1/s1
InChIKeyCBOXVYADDTUDDB-CYBMUJFWSA-N
XLogP5.82
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.93
LogP ≤ 55.82
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]-6-(5-cyclopropyl-1H-pyrazol-3-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The IUPAC name of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(5-cyclopropyl-1H-pyrazol-3-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide (CID 146507866) is (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(5-cyclopropyl-1H-pyrazol-3-yl)-4-methyl-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]-6-(5-cyclopropyl-1H-pyrazol-3-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The canonical SMILES for (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(5-cyclopropyl-1H-pyrazol-3-yl)-4-methyl-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(-c4cc(C5CC5)[nH]n4)c3n21.
What is the InChIKey of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(5-cyclopropyl-1H-pyrazol-3-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
The InChIKey is CBOXVYADDTUDDB-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H22ClF2N5O3/c1-13-11-35-12-22-30-21-9-15(24(34)29-16-4-6-17(7-5-16)36-25(26,27)28)8-18(23(21)33(13)22)20-10-19(31-32-20)14-2-3-14/h4-10,13-14H,2-3,11-12H2,1H3,(H,29,34)(H,31,32)/t13-/m1/s1.
What are the key properties of (4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(5-cyclopropyl-1H-pyrazol-3-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide?
(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(5-cyclopropyl-1H-pyrazol-3-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide has a molecular weight of 513.93 g/mol, XLogP of 5.82, 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]-6-(5-cyclopropyl-1H-pyrazol-3-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 146507866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).