6,6-difluoro-2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole

C23H19F2N3O5S — CID 54231331

IUPAC6,6-difluoro-2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole
SMILESCOc1ccnc(CS(=O)c2nc3cc4c(cc3[nH]2)OC(F)(F)CO4)c1OCc1ccccc1
InChIInChI=1S/C23H19F2N3O5S/c1-30-18-7-8-26-17(21(18)31-11-14-5-3-2-4-6-14)12-34(29)22-27-15-9-19-20(10-16(15)28-22)33-23(24,25)13-32-19/h2-10H,11-13H2,1H3,(H,27,28)
InChIKeyQJLUYOBKHCVHQI-UHFFFAOYSA-N
MW487.48 g/mol
LogP4.22
Rot. Bonds7

About 6,6-difluoro-2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole

6,6-difluoro-2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole (PubChem CID 54231331) has the molecular formula C23H19F2N3O5S and a molecular weight of 487.48 g/mol. Its IUPAC name is 6,6-difluoro-2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole.

Molecular Properties

Compound Name6,6-difluoro-2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole
PubChem CID54231331
Molecular FormulaC23H19F2N3O5S
Molecular Weight487.48 g/mol
Exact Mass487.10
IUPAC Name6,6-difluoro-2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole
SMILESCOc1ccnc(CS(=O)c2nc3cc4c(cc3[nH]2)OC(F)(F)CO4)c1OCc1ccccc1
InChIInChI=1S/C23H19F2N3O5S/c1-30-18-7-8-26-17(21(18)31-11-14-5-3-2-4-6-14)12-34(29)22-27-15-9-19-20(10-16(15)28-22)33-23(24,25)13-32-19/h2-10H,11-13H2,1H3,(H,27,28)
InChIKeyQJLUYOBKHCVHQI-UHFFFAOYSA-N
XLogP4.22
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole?
The IUPAC name of 6,6-difluoro-2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole (CID 54231331) is 6,6-difluoro-2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole.
What is the SMILES notation for 6,6-difluoro-2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole?
The canonical SMILES for 6,6-difluoro-2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole is COc1ccnc(CS(=O)c2nc3cc4c(cc3[nH]2)OC(F)(F)CO4)c1OCc1ccccc1.
What is the InChIKey of 6,6-difluoro-2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole?
The InChIKey is QJLUYOBKHCVHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O5S/c1-30-18-7-8-26-17(21(18)31-11-14-5-3-2-4-6-14)12-34(29)22-27-15-9-19-20(10-16(15)28-22)33-23(24,25)13-32-19/h2-10H,11-13H2,1H3,(H,27,28).
What are the key properties of 6,6-difluoro-2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole?
6,6-difluoro-2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole has a molecular weight of 487.48 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole is sourced from PubChem (CID 54231331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).