5-[1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-fluorophenol

C21H22FN3O2 — CID 90354819

IUPAC5-[1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-fluorophenol
SMILESCc1cc(-c2nc(-c3ccc(F)c(O)c3)n3c2CCOC(C)C3)cc(C)n1
InChIInChI=1S/C21H22FN3O2/c1-12-8-16(9-13(2)23-12)20-18-6-7-27-14(3)11-25(18)21(24-20)15-4-5-17(22)19(26)10-15/h4-5,8-10,14,26H,6-7,11H2,1-3H3
InChIKeyOTUDMSUXCYBWDM-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.03
Rot. Bonds2

About 5-[1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-fluorophenol

5-[1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-fluorophenol (PubChem CID 90354819) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 5-[1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-fluorophenol.

Molecular Properties

Compound Name5-[1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-fluorophenol
PubChem CID90354819
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name5-[1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-fluorophenol
SMILESCc1cc(-c2nc(-c3ccc(F)c(O)c3)n3c2CCOC(C)C3)cc(C)n1
InChIInChI=1S/C21H22FN3O2/c1-12-8-16(9-13(2)23-12)20-18-6-7-27-14(3)11-25(18)21(24-20)15-4-5-17(22)19(26)10-15/h4-5,8-10,14,26H,6-7,11H2,1-3H3
InChIKeyOTUDMSUXCYBWDM-UHFFFAOYSA-N
XLogP4.03
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-fluorophenol?
The IUPAC name of 5-[1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-fluorophenol (CID 90354819) is 5-[1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-fluorophenol.
What is the SMILES notation for 5-[1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-fluorophenol?
The canonical SMILES for 5-[1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-fluorophenol is Cc1cc(-c2nc(-c3ccc(F)c(O)c3)n3c2CCOC(C)C3)cc(C)n1.
What is the InChIKey of 5-[1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-fluorophenol?
The InChIKey is OTUDMSUXCYBWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-12-8-16(9-13(2)23-12)20-18-6-7-27-14(3)11-25(18)21(24-20)15-4-5-17(22)19(26)10-15/h4-5,8-10,14,26H,6-7,11H2,1-3H3.
What are the key properties of 5-[1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-fluorophenol?
5-[1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-fluorophenol has a molecular weight of 367.42 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-fluorophenol is sourced from PubChem (CID 90354819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).