7-[2-bicyclo[2.2.1]heptanyl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C17H21NO3 — CID 104526340

IUPAC7-[2-bicyclo[2.2.1]heptanyl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2ccc(C(O)C3CC4CCC3C4)cc21
InChIInChI=1S/C17H21NO3/c19-16(13-8-10-1-2-11(13)7-10)12-3-4-15-14(9-12)17(20)18-5-6-21-15/h3-4,9-11,13,16,19H,1-2,5-8H2,(H,18,20)
InChIKeyGVUMADDIMVWWPI-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.28
Rot. Bonds2

About 7-[2-bicyclo[2.2.1]heptanyl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

7-[2-bicyclo[2.2.1]heptanyl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 104526340) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 7-[2-bicyclo[2.2.1]heptanyl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-[2-bicyclo[2.2.1]heptanyl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID104526340
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name7-[2-bicyclo[2.2.1]heptanyl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2ccc(C(O)C3CC4CCC3C4)cc21
InChIInChI=1S/C17H21NO3/c19-16(13-8-10-1-2-11(13)7-10)12-3-4-15-14(9-12)17(20)18-5-6-21-15/h3-4,9-11,13,16,19H,1-2,5-8H2,(H,18,20)
InChIKeyGVUMADDIMVWWPI-UHFFFAOYSA-N
XLogP2.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-[2-bicyclo[2.2.1]heptanyl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one with MolForge

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Related Compounds

7-(1-hydroxy-2-methyl-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526274
7-[methylamino-(2-methylcyclopropyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525902
7-[amino(7-bicyclo[4.1.0]heptanyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525792
7-[7-bicyclo[4.1.0]heptanyl(chloro)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526586
8-[amino(2-bicyclo[2.2.1]heptanyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525554
7-[amino(oxan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525759
7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526654
7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526692
7-(1-amino-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525783
7-[bromo-(1-methylcyclopentyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526671
7-[chloro-(5-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526628
7-[methylamino(oxan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525855

Frequently Asked Questions

What is the IUPAC name of 7-[2-bicyclo[2.2.1]heptanyl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-[2-bicyclo[2.2.1]heptanyl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 104526340) is 7-[2-bicyclo[2.2.1]heptanyl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-[2-bicyclo[2.2.1]heptanyl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-[2-bicyclo[2.2.1]heptanyl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is O=C1NCCOc2ccc(C(O)C3CC4CCC3C4)cc21.
What is the InChIKey of 7-[2-bicyclo[2.2.1]heptanyl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is GVUMADDIMVWWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c19-16(13-8-10-1-2-11(13)7-10)12-3-4-15-14(9-12)17(20)18-5-6-21-15/h3-4,9-11,13,16,19H,1-2,5-8H2,(H,18,20).
What are the key properties of 7-[2-bicyclo[2.2.1]heptanyl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-[2-bicyclo[2.2.1]heptanyl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 287.36 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-bicyclo[2.2.1]heptanyl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104526340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).