3-(azepan-1-ylmethyl)-6-bromo-2-methyl-1H-quinolin-4-one

C17H21BrN2O — CID 2054334

IUPAC3-(azepan-1-ylmethyl)-6-bromo-2-methyl-1H-quinolin-4-one
SMILESCc1[nH]c2ccc(Br)cc2c(=O)c1CN1CCCCCC1
InChIInChI=1S/C17H21BrN2O/c1-12-15(11-20-8-4-2-3-5-9-20)17(21)14-10-13(18)6-7-16(14)19-12/h6-7,10H,2-5,8-9,11H2,1H3,(H,19,21)
InChIKeyWVFDRULNHMMDDJ-UHFFFAOYSA-N
MW349.27 g/mol
LogP3.98
Rot. Bonds2

About 3-(azepan-1-ylmethyl)-6-bromo-2-methyl-1H-quinolin-4-one

3-(azepan-1-ylmethyl)-6-bromo-2-methyl-1H-quinolin-4-one (PubChem CID 2054334) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is 3-(azepan-1-ylmethyl)-6-bromo-2-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name3-(azepan-1-ylmethyl)-6-bromo-2-methyl-1H-quinolin-4-one
PubChem CID2054334
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name3-(azepan-1-ylmethyl)-6-bromo-2-methyl-1H-quinolin-4-one
SMILESCc1[nH]c2ccc(Br)cc2c(=O)c1CN1CCCCCC1
InChIInChI=1S/C17H21BrN2O/c1-12-15(11-20-8-4-2-3-5-9-20)17(21)14-10-13(18)6-7-16(14)19-12/h6-7,10H,2-5,8-9,11H2,1H3,(H,19,21)
InChIKeyWVFDRULNHMMDDJ-UHFFFAOYSA-N
XLogP3.98
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylmethyl)-6-bromo-2-methyl-1H-quinolin-4-one?
The IUPAC name of 3-(azepan-1-ylmethyl)-6-bromo-2-methyl-1H-quinolin-4-one (CID 2054334) is 3-(azepan-1-ylmethyl)-6-bromo-2-methyl-1H-quinolin-4-one.
What is the SMILES notation for 3-(azepan-1-ylmethyl)-6-bromo-2-methyl-1H-quinolin-4-one?
The canonical SMILES for 3-(azepan-1-ylmethyl)-6-bromo-2-methyl-1H-quinolin-4-one is Cc1[nH]c2ccc(Br)cc2c(=O)c1CN1CCCCCC1.
What is the InChIKey of 3-(azepan-1-ylmethyl)-6-bromo-2-methyl-1H-quinolin-4-one?
The InChIKey is WVFDRULNHMMDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-12-15(11-20-8-4-2-3-5-9-20)17(21)14-10-13(18)6-7-16(14)19-12/h6-7,10H,2-5,8-9,11H2,1H3,(H,19,21).
What are the key properties of 3-(azepan-1-ylmethyl)-6-bromo-2-methyl-1H-quinolin-4-one?
3-(azepan-1-ylmethyl)-6-bromo-2-methyl-1H-quinolin-4-one has a molecular weight of 349.27 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylmethyl)-6-bromo-2-methyl-1H-quinolin-4-one is sourced from PubChem (CID 2054334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).