4-[(1,5-dimethylpyrazol-4-yl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C19H21N3O2S — CID 26339688

IUPAC4-[(1,5-dimethylpyrazol-4-yl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCc1c(CN2CCOc3c(O)cc(-c4cccs4)cc3C2)cnn1C
InChIInChI=1S/C19H21N3O2S/c1-13-16(10-20-21(13)2)12-22-5-6-24-19-15(11-22)8-14(9-17(19)23)18-4-3-7-25-18/h3-4,7-10,23H,5-6,11-12H2,1-2H3
InChIKeyIKQOJFPDRVGANW-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.56
Rot. Bonds3

About 4-[(1,5-dimethylpyrazol-4-yl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

4-[(1,5-dimethylpyrazol-4-yl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 26339688) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-[(1,5-dimethylpyrazol-4-yl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name4-[(1,5-dimethylpyrazol-4-yl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID26339688
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name4-[(1,5-dimethylpyrazol-4-yl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCc1c(CN2CCOc3c(O)cc(-c4cccs4)cc3C2)cnn1C
InChIInChI=1S/C19H21N3O2S/c1-13-16(10-20-21(13)2)12-22-5-6-24-19-15(11-22)8-14(9-17(19)23)18-4-3-7-25-18/h3-4,7-10,23H,5-6,11-12H2,1-2H3
InChIKeyIKQOJFPDRVGANW-UHFFFAOYSA-N
XLogP3.56
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethylpyrazol-4-yl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 4-[(1,5-dimethylpyrazol-4-yl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 26339688) is 4-[(1,5-dimethylpyrazol-4-yl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 4-[(1,5-dimethylpyrazol-4-yl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 4-[(1,5-dimethylpyrazol-4-yl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Cc1c(CN2CCOc3c(O)cc(-c4cccs4)cc3C2)cnn1C.
What is the InChIKey of 4-[(1,5-dimethylpyrazol-4-yl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is IKQOJFPDRVGANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-13-16(10-20-21(13)2)12-22-5-6-24-19-15(11-22)8-14(9-17(19)23)18-4-3-7-25-18/h3-4,7-10,23H,5-6,11-12H2,1-2H3.
What are the key properties of 4-[(1,5-dimethylpyrazol-4-yl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
4-[(1,5-dimethylpyrazol-4-yl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 355.46 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethylpyrazol-4-yl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 26339688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).