7-(6-methylsulfonyl-3-pyridinyl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole

C22H19N3O3S — CID 122622578

IUPAC7-(6-methylsulfonyl-3-pyridinyl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole
SMILESCS(=O)(=O)c1ccc(-c2ccc3nc4n(c3c2)C(c2ccccc2)COC4)cn1
InChIInChI=1S/C22H19N3O3S/c1-29(26,27)22-10-8-17(12-23-22)16-7-9-18-19(11-16)25-20(13-28-14-21(25)24-18)15-5-3-2-4-6-15/h2-12,20H,13-14H2,1H3
InChIKeyHRENQXAAOHXNND-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.62
Rot. Bonds3

About 7-(6-methylsulfonyl-3-pyridinyl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole

7-(6-methylsulfonyl-3-pyridinyl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole (PubChem CID 122622578) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 7-(6-methylsulfonyl-3-pyridinyl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole.

Molecular Properties

Compound Name7-(6-methylsulfonyl-3-pyridinyl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole
PubChem CID122622578
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name7-(6-methylsulfonyl-3-pyridinyl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole
SMILESCS(=O)(=O)c1ccc(-c2ccc3nc4n(c3c2)C(c2ccccc2)COC4)cn1
InChIInChI=1S/C22H19N3O3S/c1-29(26,27)22-10-8-17(12-23-22)16-7-9-18-19(11-16)25-20(13-28-14-21(25)24-18)15-5-3-2-4-6-15/h2-12,20H,13-14H2,1H3
InChIKeyHRENQXAAOHXNND-UHFFFAOYSA-N
XLogP3.62
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(6-methylsulfonyl-3-pyridinyl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole?
The IUPAC name of 7-(6-methylsulfonyl-3-pyridinyl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole (CID 122622578) is 7-(6-methylsulfonyl-3-pyridinyl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole.
What is the SMILES notation for 7-(6-methylsulfonyl-3-pyridinyl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole?
The canonical SMILES for 7-(6-methylsulfonyl-3-pyridinyl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole is CS(=O)(=O)c1ccc(-c2ccc3nc4n(c3c2)C(c2ccccc2)COC4)cn1.
What is the InChIKey of 7-(6-methylsulfonyl-3-pyridinyl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole?
The InChIKey is HRENQXAAOHXNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-29(26,27)22-10-8-17(12-23-22)16-7-9-18-19(11-16)25-20(13-28-14-21(25)24-18)15-5-3-2-4-6-15/h2-12,20H,13-14H2,1H3.
What are the key properties of 7-(6-methylsulfonyl-3-pyridinyl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole?
7-(6-methylsulfonyl-3-pyridinyl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole has a molecular weight of 405.48 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-methylsulfonyl-3-pyridinyl)-4-phenyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole is sourced from PubChem (CID 122622578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).