8-[bromo-(2-methylfuran-3-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one

C16H16BrNO2 — CID 104526483

IUPAC8-[bromo-(2-methylfuran-3-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCc1occc1C(Br)c1ccc2c(c1)C(=O)NCCC2
InChIInChI=1S/C16H16BrNO2/c1-10-13(6-8-20-10)15(17)12-5-4-11-3-2-7-18-16(19)14(11)9-12/h4-6,8-9,15H,2-3,7H2,1H3,(H,18,19)
InChIKeyXIPHBJPBFQFIAP-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.75
Rot. Bonds2

About 8-[bromo-(2-methylfuran-3-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one

8-[bromo-(2-methylfuran-3-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 104526483) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 8-[bromo-(2-methylfuran-3-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name8-[bromo-(2-methylfuran-3-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID104526483
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name8-[bromo-(2-methylfuran-3-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCc1occc1C(Br)c1ccc2c(c1)C(=O)NCCC2
InChIInChI=1S/C16H16BrNO2/c1-10-13(6-8-20-10)15(17)12-5-4-11-3-2-7-18-16(19)14(11)9-12/h4-6,8-9,15H,2-3,7H2,1H3,(H,18,19)
InChIKeyXIPHBJPBFQFIAP-UHFFFAOYSA-N
XLogP3.75
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.75
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-[bromo-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526501
7-[bromo-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 114822587
8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526517
8-[bromo-(5-ethylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526484
8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526384
8-(1-bromo-2-methyl-2-methylsulfonylpropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526511
8-[bromo-(4-methoxythiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526492
8-[chloro-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526441
8-[hydroxy-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526188
8-(1-bromo-4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526472
8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526381
8-[amino-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525563

Frequently Asked Questions

What is the IUPAC name of 8-[bromo-(2-methylfuran-3-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 8-[bromo-(2-methylfuran-3-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 104526483) is 8-[bromo-(2-methylfuran-3-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 8-[bromo-(2-methylfuran-3-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 8-[bromo-(2-methylfuran-3-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is Cc1occc1C(Br)c1ccc2c(c1)C(=O)NCCC2.
What is the InChIKey of 8-[bromo-(2-methylfuran-3-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is XIPHBJPBFQFIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-10-13(6-8-20-10)15(17)12-5-4-11-3-2-7-18-16(19)14(11)9-12/h4-6,8-9,15H,2-3,7H2,1H3,(H,18,19).
What are the key properties of 8-[bromo-(2-methylfuran-3-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
8-[bromo-(2-methylfuran-3-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 334.21 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bromo-(2-methylfuran-3-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 104526483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).