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

C17H19ClN2O — CID 116639082

IUPAC[2-(chloromethyl)azepan-1-yl]-quinolin-8-ylmethanone
SMILESO=C(c1cccc2cccnc12)N1CCCCCC1CCl
InChIInChI=1S/C17H19ClN2O/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
InChIKeyHOIUAAVULLOSPA-UHFFFAOYSA-N
MW302.80 g/mol
LogP3.86
Rot. Bonds2

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

[2-(chloromethyl)azepan-1-yl]-quinolin-8-ylmethanone (PubChem CID 116639082) has the molecular formula C17H19ClN2O and a molecular weight of 302.80 g/mol. Its IUPAC name is [2-(chloromethyl)azepan-1-yl]-quinolin-8-ylmethanone.

Molecular Properties

Compound Name[2-(chloromethyl)azepan-1-yl]-quinolin-8-ylmethanone
PubChem CID116639082
Molecular FormulaC17H19ClN2O
Molecular Weight302.80 g/mol
Exact Mass302.12
IUPAC Name[2-(chloromethyl)azepan-1-yl]-quinolin-8-ylmethanone
SMILESO=C(c1cccc2cccnc12)N1CCCCCC1CCl
InChIInChI=1S/C17H19ClN2O/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
InChIKeyHOIUAAVULLOSPA-UHFFFAOYSA-N
XLogP3.86
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 53.86
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-(bromomethyl)azepan-1-yl]-quinolin-8-ylmethanone
CID 116639426
[2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone
CID 116639192
[2-(chloromethyl)azepan-1-yl]-(2,3-dichlorophenyl)methanone
CID 116639124
[2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830458
(2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639241
[2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 116639289
(2-bromo-3-pyridinyl)-(2-ethylazepan-1-yl)methanone
CID 103755522
3-[1-(6-fluoroquinoline-8-carbonyl)piperidin-2-yl]propanoic acid
CID 120536757
[2-(chloromethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691011
[2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone
CID 116639176
cyclopentyl(quinolin-8-yl)methanone
CID 81220027
[2-(chloromethyl)piperidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 63395526

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)azepan-1-yl]-quinolin-8-ylmethanone?
The IUPAC name of [2-(chloromethyl)azepan-1-yl]-quinolin-8-ylmethanone (CID 116639082) is [2-(chloromethyl)azepan-1-yl]-quinolin-8-ylmethanone.
What is the SMILES notation for [2-(chloromethyl)azepan-1-yl]-quinolin-8-ylmethanone?
The canonical SMILES for [2-(chloromethyl)azepan-1-yl]-quinolin-8-ylmethanone is O=C(c1cccc2cccnc12)N1CCCCCC1CCl.
What is the InChIKey of [2-(chloromethyl)azepan-1-yl]-quinolin-8-ylmethanone?
The InChIKey is HOIUAAVULLOSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/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-(chloromethyl)azepan-1-yl]-quinolin-8-ylmethanone?
[2-(chloromethyl)azepan-1-yl]-quinolin-8-ylmethanone has a molecular weight of 302.80 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)azepan-1-yl]-quinolin-8-ylmethanone is sourced from PubChem (CID 116639082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).