7-[bromo-(1-methylcyclopentyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C16H20BrNO2 — CID 104526671

IUPAC7-[bromo-(1-methylcyclopentyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCC1(C(Br)c2ccc3c(c2)C(=O)NCCO3)CCCC1
InChIInChI=1S/C16H20BrNO2/c1-16(6-2-3-7-16)14(17)11-4-5-13-12(10-11)15(19)18-8-9-20-13/h4-5,10,14H,2-3,6-9H2,1H3,(H,18,19)
InChIKeyRYPNESXXOQPBBD-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.83
Rot. Bonds2

About 7-[bromo-(1-methylcyclopentyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

7-[bromo-(1-methylcyclopentyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 104526671) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 7-[bromo-(1-methylcyclopentyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-[bromo-(1-methylcyclopentyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID104526671
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name7-[bromo-(1-methylcyclopentyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCC1(C(Br)c2ccc3c(c2)C(=O)NCCO3)CCCC1
InChIInChI=1S/C16H20BrNO2/c1-16(6-2-3-7-16)14(17)11-4-5-13-12(10-11)15(19)18-8-9-20-13/h4-5,10,14H,2-3,6-9H2,1H3,(H,18,19)
InChIKeyRYPNESXXOQPBBD-UHFFFAOYSA-N
XLogP3.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526654
7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 106828577
7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526692
7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 106828488
7-(1-bromooctyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526666
7-(1-amino-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525783
7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525878
7-nitroso-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 118281440
7-[chloro-(5-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526628
7-[7-bicyclo[4.1.0]heptanyl(chloro)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526586
7-[amino(7-bicyclo[4.1.0]heptanyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525792
7-(1-hydroxy-2-methyl-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526274

Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(1-methylcyclopentyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-[bromo-(1-methylcyclopentyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 104526671) is 7-[bromo-(1-methylcyclopentyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-[bromo-(1-methylcyclopentyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-[bromo-(1-methylcyclopentyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is CC1(C(Br)c2ccc3c(c2)C(=O)NCCO3)CCCC1.
What is the InChIKey of 7-[bromo-(1-methylcyclopentyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is RYPNESXXOQPBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-16(6-2-3-7-16)14(17)11-4-5-13-12(10-11)15(19)18-8-9-20-13/h4-5,10,14H,2-3,6-9H2,1H3,(H,18,19).
What are the key properties of 7-[bromo-(1-methylcyclopentyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-[bromo-(1-methylcyclopentyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 338.25 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(1-methylcyclopentyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104526671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).