1-[[1-(bromomethyl)cycloheptyl]methyl]quinolin-4-one

C18H22BrNO — CID 65010537

IUPAC1-[[1-(bromomethyl)cycloheptyl]methyl]quinolin-4-one
SMILESO=c1ccn(CC2(CBr)CCCCCC2)c2ccccc12
InChIInChI=1S/C18H22BrNO/c19-13-18(10-5-1-2-6-11-18)14-20-12-9-17(21)15-7-3-4-8-16(15)20/h3-4,7-9,12H,1-2,5-6,10-11,13-14H2
InChIKeyYAIWVAWPHIGUCA-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.74
Rot. Bonds3

About 1-[[1-(bromomethyl)cycloheptyl]methyl]quinolin-4-one

1-[[1-(bromomethyl)cycloheptyl]methyl]quinolin-4-one (PubChem CID 65010537) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cycloheptyl]methyl]quinolin-4-one.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cycloheptyl]methyl]quinolin-4-one
PubChem CID65010537
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name1-[[1-(bromomethyl)cycloheptyl]methyl]quinolin-4-one
SMILESO=c1ccn(CC2(CBr)CCCCCC2)c2ccccc12
InChIInChI=1S/C18H22BrNO/c19-13-18(10-5-1-2-6-11-18)14-20-12-9-17(21)15-7-3-4-8-16(15)20/h3-4,7-9,12H,1-2,5-6,10-11,13-14H2
InChIKeyYAIWVAWPHIGUCA-UHFFFAOYSA-N
XLogP4.74
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cycloheptyl]methyl]quinolin-4-one?
The IUPAC name of 1-[[1-(bromomethyl)cycloheptyl]methyl]quinolin-4-one (CID 65010537) is 1-[[1-(bromomethyl)cycloheptyl]methyl]quinolin-4-one.
What is the SMILES notation for 1-[[1-(bromomethyl)cycloheptyl]methyl]quinolin-4-one?
The canonical SMILES for 1-[[1-(bromomethyl)cycloheptyl]methyl]quinolin-4-one is O=c1ccn(CC2(CBr)CCCCCC2)c2ccccc12.
What is the InChIKey of 1-[[1-(bromomethyl)cycloheptyl]methyl]quinolin-4-one?
The InChIKey is YAIWVAWPHIGUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c19-13-18(10-5-1-2-6-11-18)14-20-12-9-17(21)15-7-3-4-8-16(15)20/h3-4,7-9,12H,1-2,5-6,10-11,13-14H2.
What are the key properties of 1-[[1-(bromomethyl)cycloheptyl]methyl]quinolin-4-one?
1-[[1-(bromomethyl)cycloheptyl]methyl]quinolin-4-one has a molecular weight of 348.28 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cycloheptyl]methyl]quinolin-4-one is sourced from PubChem (CID 65010537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).