8-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one

C17H22BrNO2 — CID 103557871

IUPAC8-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCOC1(CC(Br)c2ccc3c(c2)C(=O)NCCC3)CCC1
InChIInChI=1S/C17H22BrNO2/c1-21-17(7-3-8-17)11-15(18)13-6-5-12-4-2-9-19-16(20)14(12)10-13/h5-6,10,15H,2-4,7-9,11H2,1H3,(H,19,20)
InChIKeyOXOGFKQAJPOVCN-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.76
Rot. Bonds4

About 8-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one

8-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 103557871) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 8-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name8-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID103557871
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name8-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCOC1(CC(Br)c2ccc3c(c2)C(=O)NCCC3)CCC1
InChIInChI=1S/C17H22BrNO2/c1-21-17(7-3-8-17)11-15(18)13-6-5-12-4-2-9-19-16(20)14(12)10-13/h5-6,10,15H,2-4,7-9,11H2,1H3,(H,19,20)
InChIKeyOXOGFKQAJPOVCN-UHFFFAOYSA-N
XLogP3.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.76
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

8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526517
8-(1-bromo-4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526472
8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526384
8-[(1-ethylcyclopentyl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526177
6-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3,4-dihydro-2H-chromene
CID 103557780
7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 106828577
8-(1-bromo-2-methyl-2-methylsulfonylpropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526511
1-bromo-4-[1-bromo-2-(1-methoxycyclobutyl)ethyl]benzene
CID 103557717
8-[bromo-(4-methoxythiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526492
8-[bromo-(5-ethylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526484
8-[amino-(3-methoxythiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525588
8-[bromo-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526501

Frequently Asked Questions

What is the IUPAC name of 8-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 8-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 103557871) is 8-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 8-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 8-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is COC1(CC(Br)c2ccc3c(c2)C(=O)NCCC3)CCC1.
What is the InChIKey of 8-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is OXOGFKQAJPOVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-21-17(7-3-8-17)11-15(18)13-6-5-12-4-2-9-19-16(20)14(12)10-13/h5-6,10,15H,2-4,7-9,11H2,1H3,(H,19,20).
What are the key properties of 8-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
8-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 352.27 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 103557871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).