7-(3,6-dimethylpyrazin-2-yl)-4-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C18H18N4O2S — CID 56740416

IUPAC7-(3,6-dimethylpyrazin-2-yl)-4-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCc1cnc(C)c(-c2cc(O)c3c(c2)CN(c2nccs2)CCO3)n1
InChIInChI=1S/C18H18N4O2S/c1-11-9-20-12(2)16(21-11)13-7-14-10-22(18-19-3-6-25-18)4-5-24-17(14)15(23)8-13/h3,6-9,23H,4-5,10H2,1-2H3
InChIKeyGUTOPICIIDZTDH-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.32
Rot. Bonds2

About 7-(3,6-dimethylpyrazin-2-yl)-4-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

7-(3,6-dimethylpyrazin-2-yl)-4-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 56740416) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 7-(3,6-dimethylpyrazin-2-yl)-4-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name7-(3,6-dimethylpyrazin-2-yl)-4-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID56740416
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name7-(3,6-dimethylpyrazin-2-yl)-4-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCc1cnc(C)c(-c2cc(O)c3c(c2)CN(c2nccs2)CCO3)n1
InChIInChI=1S/C18H18N4O2S/c1-11-9-20-12(2)16(21-11)13-7-14-10-22(18-19-3-6-25-18)4-5-24-17(14)15(23)8-13/h3,6-9,23H,4-5,10H2,1-2H3
InChIKeyGUTOPICIIDZTDH-UHFFFAOYSA-N
XLogP3.32
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(3,6-dimethylpyrazin-2-yl)-4-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 7-(3,6-dimethylpyrazin-2-yl)-4-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 56740416) is 7-(3,6-dimethylpyrazin-2-yl)-4-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 7-(3,6-dimethylpyrazin-2-yl)-4-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 7-(3,6-dimethylpyrazin-2-yl)-4-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Cc1cnc(C)c(-c2cc(O)c3c(c2)CN(c2nccs2)CCO3)n1.
What is the InChIKey of 7-(3,6-dimethylpyrazin-2-yl)-4-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is GUTOPICIIDZTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-11-9-20-12(2)16(21-11)13-7-14-10-22(18-19-3-6-25-18)4-5-24-17(14)15(23)8-13/h3,6-9,23H,4-5,10H2,1-2H3.
What are the key properties of 7-(3,6-dimethylpyrazin-2-yl)-4-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
7-(3,6-dimethylpyrazin-2-yl)-4-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 354.44 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,6-dimethylpyrazin-2-yl)-4-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 56740416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).