7-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C14H16BrN5O — CID 166305665

IUPAC7-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCn1nc(Br)c(CNc2ccc3c(c2)CCCC(=O)N3)n1
InChIInChI=1S/C14H16BrN5O/c1-20-18-12(14(15)19-20)8-16-10-5-6-11-9(7-10)3-2-4-13(21)17-11/h5-7,16H,2-4,8H2,1H3,(H,17,21)
InChIKeyIAQJSYLSIIMZIK-UHFFFAOYSA-N
MW350.22 g/mol
LogP2.46
Rot. Bonds3

About 7-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 166305665) has the molecular formula C14H16BrN5O and a molecular weight of 350.22 g/mol. Its IUPAC name is 7-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID166305665
Molecular FormulaC14H16BrN5O
Molecular Weight350.22 g/mol
Exact Mass349.05
IUPAC Name7-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCn1nc(Br)c(CNc2ccc3c(c2)CCCC(=O)N3)n1
InChIInChI=1S/C14H16BrN5O/c1-20-18-12(14(15)19-20)8-16-10-5-6-11-9(7-10)3-2-4-13(21)17-11/h5-7,16H,2-4,8H2,1H3,(H,17,21)
InChIKeyIAQJSYLSIIMZIK-UHFFFAOYSA-N
XLogP2.46
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 166305665) is 7-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is Cn1nc(Br)c(CNc2ccc3c(c2)CCCC(=O)N3)n1.
What is the InChIKey of 7-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is IAQJSYLSIIMZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5O/c1-20-18-12(14(15)19-20)8-16-10-5-6-11-9(7-10)3-2-4-13(21)17-11/h5-7,16H,2-4,8H2,1H3,(H,17,21).
What are the key properties of 7-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 350.22 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 166305665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).