[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone

C21H19NO3S — CID 56742335

IUPAC[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone
SMILESCc1ccccc1-c1cc(O)c2c(c1)CN(C(=O)c1cccs1)CCO2
InChIInChI=1S/C21H19NO3S/c1-14-5-2-3-6-17(14)15-11-16-13-22(21(24)19-7-4-10-26-19)8-9-25-20(16)18(23)12-15/h2-7,10-12,23H,8-9,13H2,1H3
InChIKeyPEUQRKHFEWXDMW-UHFFFAOYSA-N
MW365.45 g/mol
LogP4.46
Rot. Bonds2

About [9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone

[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone (PubChem CID 56742335) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is [9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone
PubChem CID56742335
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone
SMILESCc1ccccc1-c1cc(O)c2c(c1)CN(C(=O)c1cccs1)CCO2
InChIInChI=1S/C21H19NO3S/c1-14-5-2-3-6-17(14)15-11-16-13-22(21(24)19-7-4-10-26-19)8-9-25-20(16)18(23)12-15/h2-7,10-12,23H,8-9,13H2,1H3
InChIKeyPEUQRKHFEWXDMW-UHFFFAOYSA-N
XLogP4.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

(4-amino-2-pyridinyl)-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 56708367
(2S)-2-amino-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 56748507
1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione
CID 56715908
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 56704544
1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 56749349
methyl 2-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetate
CID 56719382
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone
CID 56751786
[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 56705227
4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56743052
[9-methoxy-7-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methylthiophen-2-yl)methanone
CID 42190619
4-(1-ethylpiperidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56756186
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 56717037

Frequently Asked Questions

What is the IUPAC name of [9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone?
The IUPAC name of [9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone (CID 56742335) is [9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone is Cc1ccccc1-c1cc(O)c2c(c1)CN(C(=O)c1cccs1)CCO2.
What is the InChIKey of [9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone?
The InChIKey is PEUQRKHFEWXDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-14-5-2-3-6-17(14)15-11-16-13-22(21(24)19-7-4-10-26-19)8-9-25-20(16)18(23)12-15/h2-7,10-12,23H,8-9,13H2,1H3.
What are the key properties of [9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone?
[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone has a molecular weight of 365.45 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 56742335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).