methyl (4R)-8-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-6-carboxylate

C21H18ClF2N3O5 — CID 146458734

IUPACmethyl (4R)-8-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-6-carboxylate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc2nc3n(c12)[C@H](C)COC3
InChIInChI=1S/C21H18ClF2N3O5/c1-11-9-31-10-17-26-16-8-12(7-15(20(29)30-2)18(16)27(11)17)19(28)25-13-3-5-14(6-4-13)32-21(22,23)24/h3-8,11H,9-10H2,1-2H3,(H,25,28)/t11-/m1/s1
InChIKeyUVBATNORVAEIFU-LLVKDONJSA-N
MW465.84 g/mol
LogP4.33
Rot. Bonds5

About methyl (4R)-8-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-6-carboxylate

methyl (4R)-8-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-6-carboxylate (PubChem CID 146458734) has the molecular formula C21H18ClF2N3O5 and a molecular weight of 465.84 g/mol. Its IUPAC name is methyl (4R)-8-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-8-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-6-carboxylate
PubChem CID146458734
Molecular FormulaC21H18ClF2N3O5
Molecular Weight465.84 g/mol
Exact Mass465.09
IUPAC Namemethyl (4R)-8-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-6-carboxylate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc2nc3n(c12)[C@H](C)COC3
InChIInChI=1S/C21H18ClF2N3O5/c1-11-9-31-10-17-26-16-8-12(7-15(20(29)30-2)18(16)27(11)17)19(28)25-13-3-5-14(6-4-13)32-21(22,23)24/h3-8,11H,9-10H2,1-2H3,(H,25,28)/t11-/m1/s1
InChIKeyUVBATNORVAEIFU-LLVKDONJSA-N
XLogP4.33
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.84
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (4R)-8-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-6-carboxylate with MolForge

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Related Compounds

N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
CID 176956183
(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
(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(4-isocyano-1H-pyrazol-5-yl)-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
CID 153465047
(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
CID 146458573
N-[4-[chloro(difluoro)methoxy]phenyl]-10,12-dimethyl-8-oxa-4,6,11,13-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,5,12,14,16-hexaene-16-carboxamide
CID 172538835
2-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-6-methoxypyridine-4-carboxamide
CID 166563677
(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-9-pyridazin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
CID 161337360
(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
CID 146507919
(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
CID 146458757
N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
CID 146507912
7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-hydroxyethyl)-1-methylbenzimidazole-5-carboxamide
CID 146458658
N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
CID 146509065

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-8-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-6-carboxylate?
The IUPAC name of methyl (4R)-8-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-6-carboxylate (CID 146458734) is methyl (4R)-8-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-6-carboxylate.
What is the SMILES notation for methyl (4R)-8-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-6-carboxylate?
The canonical SMILES for methyl (4R)-8-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-6-carboxylate is COC(=O)c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc2nc3n(c12)[C@H](C)COC3.
What is the InChIKey of methyl (4R)-8-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-6-carboxylate?
The InChIKey is UVBATNORVAEIFU-LLVKDONJSA-N. The full InChI is InChI=1S/C21H18ClF2N3O5/c1-11-9-31-10-17-26-16-8-12(7-15(20(29)30-2)18(16)27(11)17)19(28)25-13-3-5-14(6-4-13)32-21(22,23)24/h3-8,11H,9-10H2,1-2H3,(H,25,28)/t11-/m1/s1.
What are the key properties of methyl (4R)-8-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-6-carboxylate?
methyl (4R)-8-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-6-carboxylate has a molecular weight of 465.84 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-8-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-6-carboxylate is sourced from PubChem (CID 146458734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).