[2-(bromomethyl)azepan-1-yl]-isoquinolin-1-ylmethanone

C17H19BrN2O — CID 116639380

IUPAC[2-(bromomethyl)azepan-1-yl]-isoquinolin-1-ylmethanone
SMILESO=C(c1nccc2ccccc12)N1CCCCCC1CBr
InChIInChI=1S/C17H19BrN2O/c18-12-14-7-2-1-5-11-20(14)17(21)16-15-8-4-3-6-13(15)9-10-19-16/h3-4,6,8-10,14H,1-2,5,7,11-12H2
InChIKeyIRUKKMDGNFLHTR-UHFFFAOYSA-N
MW347.26 g/mol
LogP4.01
Rot. Bonds2

About [2-(bromomethyl)azepan-1-yl]-isoquinolin-1-ylmethanone

[2-(bromomethyl)azepan-1-yl]-isoquinolin-1-ylmethanone (PubChem CID 116639380) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is [2-(bromomethyl)azepan-1-yl]-isoquinolin-1-ylmethanone.

Molecular Properties

Compound Name[2-(bromomethyl)azepan-1-yl]-isoquinolin-1-ylmethanone
PubChem CID116639380
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name[2-(bromomethyl)azepan-1-yl]-isoquinolin-1-ylmethanone
SMILESO=C(c1nccc2ccccc12)N1CCCCCC1CBr
InChIInChI=1S/C17H19BrN2O/c18-12-14-7-2-1-5-11-20(14)17(21)16-15-8-4-3-6-13(15)9-10-19-16/h3-4,6,8-10,14H,1-2,5,7,11-12H2
InChIKeyIRUKKMDGNFLHTR-UHFFFAOYSA-N
XLogP4.01
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 79028762
3-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]propanoic acid
CID 125118170
[2-(bromomethyl)azepan-1-yl]-quinolin-8-ylmethanone
CID 116639426
[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 95350753
[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 116639448
[2-(bromomethyl)pyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone
CID 80678334
[2-(bromomethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 80658457
[(2R)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 95110708
ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone
CID 145399194
[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-isoquinolin-1-ylmethanone
CID 71085951
[(2S)-1-(isoquinoline-1-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 95619677
[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 124954942

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)azepan-1-yl]-isoquinolin-1-ylmethanone?
The IUPAC name of [2-(bromomethyl)azepan-1-yl]-isoquinolin-1-ylmethanone (CID 116639380) is [2-(bromomethyl)azepan-1-yl]-isoquinolin-1-ylmethanone.
What is the SMILES notation for [2-(bromomethyl)azepan-1-yl]-isoquinolin-1-ylmethanone?
The canonical SMILES for [2-(bromomethyl)azepan-1-yl]-isoquinolin-1-ylmethanone is O=C(c1nccc2ccccc12)N1CCCCCC1CBr.
What is the InChIKey of [2-(bromomethyl)azepan-1-yl]-isoquinolin-1-ylmethanone?
The InChIKey is IRUKKMDGNFLHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c18-12-14-7-2-1-5-11-20(14)17(21)16-15-8-4-3-6-13(15)9-10-19-16/h3-4,6,8-10,14H,1-2,5,7,11-12H2.
What are the key properties of [2-(bromomethyl)azepan-1-yl]-isoquinolin-1-ylmethanone?
[2-(bromomethyl)azepan-1-yl]-isoquinolin-1-ylmethanone has a molecular weight of 347.26 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)azepan-1-yl]-isoquinolin-1-ylmethanone is sourced from PubChem (CID 116639380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).