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

C14H16BrN5O — CID 167960124

IUPAC8-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCn1nc(Br)c(CNc2ccc3c(c2)NC(=O)CCC3)n1
InChIInChI=1S/C14H16BrN5O/c1-20-18-12(14(15)19-20)8-16-10-6-5-9-3-2-4-13(21)17-11(9)7-10/h5-7,16H,2-4,8H2,1H3,(H,17,21)
InChIKeyCJJGYTUGEMTILQ-UHFFFAOYSA-N
MW350.22 g/mol
LogP2.46
Rot. Bonds3

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

8-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 167960124) has the molecular formula C14H16BrN5O and a molecular weight of 350.22 g/mol. Its IUPAC name is 8-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name8-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID167960124
Molecular FormulaC14H16BrN5O
Molecular Weight350.22 g/mol
Exact Mass349.05
IUPAC Name8-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCn1nc(Br)c(CNc2ccc3c(c2)NC(=O)CCC3)n1
InChIInChI=1S/C14H16BrN5O/c1-20-18-12(14(15)19-20)8-16-10-6-5-9-3-2-4-13(21)17-11(9)7-10/h5-7,16H,2-4,8H2,1H3,(H,17,21)
InChIKeyCJJGYTUGEMTILQ-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

Analyze 8-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Related Compounds

3-(4-Amino-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313579
3-(4-Bromo-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313851
7-[(5-methyl-2-phenyltriazol-4-yl)methylamino]-3,4-dihydro-1H-quinolin-2-one
CID 154799602
7-[(5-Bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 166305665
N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide
CID 167821352

Frequently Asked Questions

What is the IUPAC name of 8-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 8-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 167960124) is 8-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 8-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 8-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is Cn1nc(Br)c(CNc2ccc3c(c2)NC(=O)CCC3)n1.
What is the InChIKey of 8-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is CJJGYTUGEMTILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5O/c1-20-18-12(14(15)19-20)8-16-10-6-5-9-3-2-4-13(21)17-11(9)7-10/h5-7,16H,2-4,8H2,1H3,(H,17,21).
What are the key properties of 8-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
8-[(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 8-[(5-bromo-2-methyltriazol-4-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 167960124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).