8-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine

C10H12BrFN2O — CID 126700722

IUPAC8-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine
SMILESCNc1c(F)c(Br)cc2c1NCCCO2
InChIInChI=1S/C10H12BrFN2O/c1-13-10-8(12)6(11)5-7-9(10)14-3-2-4-15-7/h5,13-14H,2-4H2,1H3
InChIKeyGVOPPNWLJLYXPF-UHFFFAOYSA-N
MW275.12 g/mol
LogP2.82
Rot. Bonds1

About 8-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine

8-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine (PubChem CID 126700722) has the molecular formula C10H12BrFN2O and a molecular weight of 275.12 g/mol. Its IUPAC name is 8-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine.

Molecular Properties

Compound Name8-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine
PubChem CID126700722
Molecular FormulaC10H12BrFN2O
Molecular Weight275.12 g/mol
Exact Mass274.01
IUPAC Name8-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine
SMILESCNc1c(F)c(Br)cc2c1NCCCO2
InChIInChI=1S/C10H12BrFN2O/c1-13-10-8(12)6(11)5-7-9(10)14-3-2-4-15-7/h5,13-14H,2-4H2,1H3
InChIKeyGVOPPNWLJLYXPF-UHFFFAOYSA-N
XLogP2.82
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine?
The IUPAC name of 8-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine (CID 126700722) is 8-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine.
What is the SMILES notation for 8-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine?
The canonical SMILES for 8-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine is CNc1c(F)c(Br)cc2c1NCCCO2.
What is the InChIKey of 8-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine?
The InChIKey is GVOPPNWLJLYXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFN2O/c1-13-10-8(12)6(11)5-7-9(10)14-3-2-4-15-7/h5,13-14H,2-4H2,1H3.
What are the key properties of 8-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine?
8-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine has a molecular weight of 275.12 g/mol, XLogP of 2.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine is sourced from PubChem (CID 126700722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).