[4-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]oxy-hydroxy-oxophosphanium

C20H19F2N3O6P+ — CID 175588076

IUPAC[4-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]oxy-hydroxy-oxophosphanium
SMILESCc1nc2c(O[C@H]3CCOc4cc(F)cc(F)c43)cc(C(=O)N(C)C)cc2n1O[P+](=O)O
InChIInChI=1S/C20H18F2N3O6P/c1-10-23-19-14(25(10)31-32(27)28)6-11(20(26)24(2)3)7-17(19)30-15-4-5-29-16-9-12(21)8-13(22)18(15)16/h6-9,15H,4-5H2,1-3H3/p+1/t15-/m0/s1
InChIKeyLPCDGVDBPHRJLT-HNNXBMFYSA-O
MW466.36 g/mol
LogP3.31
Rot. Bonds5

About [4-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]oxy-hydroxy-oxophosphanium

[4-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]oxy-hydroxy-oxophosphanium (PubChem CID 175588076) has the molecular formula C20H19F2N3O6P+ and a molecular weight of 466.36 g/mol. Its IUPAC name is [4-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[4-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]oxy-hydroxy-oxophosphanium
PubChem CID175588076
Molecular FormulaC20H19F2N3O6P+
Molecular Weight466.36 g/mol
Exact Mass466.10
IUPAC Name[4-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]oxy-hydroxy-oxophosphanium
SMILESCc1nc2c(O[C@H]3CCOc4cc(F)cc(F)c43)cc(C(=O)N(C)C)cc2n1O[P+](=O)O
InChIInChI=1S/C20H18F2N3O6P/c1-10-23-19-14(25(10)31-32(27)28)6-11(20(26)24(2)3)7-17(19)30-15-4-5-29-16-9-12(21)8-13(22)18(15)16/h6-9,15H,4-5H2,1-3H3/p+1/t15-/m0/s1
InChIKeyLPCDGVDBPHRJLT-HNNXBMFYSA-O
XLogP3.31
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [4-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]oxy-hydroxy-oxophosphanium (CID 175588076) is [4-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [4-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [4-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]oxy-hydroxy-oxophosphanium is Cc1nc2c(O[C@H]3CCOc4cc(F)cc(F)c43)cc(C(=O)N(C)C)cc2n1O[P+](=O)O.
What is the InChIKey of [4-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is LPCDGVDBPHRJLT-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H18F2N3O6P/c1-10-23-19-14(25(10)31-32(27)28)6-11(20(26)24(2)3)7-17(19)30-15-4-5-29-16-9-12(21)8-13(22)18(15)16/h6-9,15H,4-5H2,1-3H3/p+1/t15-/m0/s1.
What are the key properties of [4-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]oxy-hydroxy-oxophosphanium?
[4-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 466.36 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4S)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]oxy]-6-(dimethylcarbamoyl)-2-methylbenzimidazol-1-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 175588076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).