[2-(bromomethyl)azepan-1-yl]-quinolin-8-ylmethanone

C17H19BrN2O — CID 116639426

IUPAC[2-(bromomethyl)azepan-1-yl]-quinolin-8-ylmethanone
SMILESO=C(c1cccc2cccnc12)N1CCCCCC1CBr
InChIInChI=1S/C17H19BrN2O/c18-12-14-8-2-1-3-11-20(14)17(21)15-9-4-6-13-7-5-10-19-16(13)15/h4-7,9-10,14H,1-3,8,11-12H2
InChIKeyVUYNQTFUCLJQMH-UHFFFAOYSA-N
MW347.26 g/mol
LogP4.01
Rot. Bonds2

About [2-(bromomethyl)azepan-1-yl]-quinolin-8-ylmethanone

[2-(bromomethyl)azepan-1-yl]-quinolin-8-ylmethanone (PubChem CID 116639426) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is [2-(bromomethyl)azepan-1-yl]-quinolin-8-ylmethanone.

Molecular Properties

Compound Name[2-(bromomethyl)azepan-1-yl]-quinolin-8-ylmethanone
PubChem CID116639426
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name[2-(bromomethyl)azepan-1-yl]-quinolin-8-ylmethanone
SMILESO=C(c1cccc2cccnc12)N1CCCCCC1CBr
InChIInChI=1S/C17H19BrN2O/c18-12-14-8-2-1-3-11-20(14)17(21)15-9-4-6-13-7-5-10-19-16(13)15/h4-7,9-10,14H,1-3,8,11-12H2
InChIKeyVUYNQTFUCLJQMH-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

[2-(chloromethyl)azepan-1-yl]-quinolin-8-ylmethanone
CID 116639082
[2-(bromomethyl)piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 80658457
[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 116639448
[2-(bromomethyl)azepan-1-yl]-isoquinolin-1-ylmethanone
CID 116639380
[2-(bromomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone
CID 116639567
(2-bromo-3-pyridinyl)-(2-ethylazepan-1-yl)methanone
CID 103755522
[2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 116639435
[2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone
CID 80661009
3-[1-(6-fluoroquinoline-8-carbonyl)piperidin-2-yl]propanoic acid
CID 120536757
cyclopentyl(quinolin-8-yl)methanone
CID 81220027
[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-quinolin-8-ylmethanone
CID 71085948
[2-(bromomethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone
CID 80677593

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)azepan-1-yl]-quinolin-8-ylmethanone?
The IUPAC name of [2-(bromomethyl)azepan-1-yl]-quinolin-8-ylmethanone (CID 116639426) is [2-(bromomethyl)azepan-1-yl]-quinolin-8-ylmethanone.
What is the SMILES notation for [2-(bromomethyl)azepan-1-yl]-quinolin-8-ylmethanone?
The canonical SMILES for [2-(bromomethyl)azepan-1-yl]-quinolin-8-ylmethanone is O=C(c1cccc2cccnc12)N1CCCCCC1CBr.
What is the InChIKey of [2-(bromomethyl)azepan-1-yl]-quinolin-8-ylmethanone?
The InChIKey is VUYNQTFUCLJQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c18-12-14-8-2-1-3-11-20(14)17(21)15-9-4-6-13-7-5-10-19-16(13)15/h4-7,9-10,14H,1-3,8,11-12H2.
What are the key properties of [2-(bromomethyl)azepan-1-yl]-quinolin-8-ylmethanone?
[2-(bromomethyl)azepan-1-yl]-quinolin-8-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]-quinolin-8-ylmethanone is sourced from PubChem (CID 116639426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).