1-[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]propan-1-one

C17H19BrClN3O — CID 133436745

IUPAC1-[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(c2ccc3cc(Br)cc(Cl)c3n2)CC1
InChIInChI=1S/C17H19BrClN3O/c1-2-16(23)22-7-3-6-21(8-9-22)15-5-4-12-10-13(18)11-14(19)17(12)20-15/h4-5,10-11H,2-3,6-9H2,1H3
InChIKeyGFMAOXQXMLAUFD-UHFFFAOYSA-N
MW396.72 g/mol
LogP4.10
Rot. Bonds2

About 1-[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]propan-1-one

1-[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 133436745) has the molecular formula C17H19BrClN3O and a molecular weight of 396.72 g/mol. Its IUPAC name is 1-[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID133436745
Molecular FormulaC17H19BrClN3O
Molecular Weight396.72 g/mol
Exact Mass395.04
IUPAC Name1-[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(c2ccc3cc(Br)cc(Cl)c3n2)CC1
InChIInChI=1S/C17H19BrClN3O/c1-2-16(23)22-7-3-6-21(8-9-22)15-5-4-12-10-13(18)11-14(19)17(12)20-15/h4-5,10-11H,2-3,6-9H2,1H3
InChIKeyGFMAOXQXMLAUFD-UHFFFAOYSA-N
XLogP4.10
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.72
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133499069
6-bromo-8-chloro-2-(4-methylsulfonyl-1,4-diazepan-1-yl)quinoline
CID 133436493
6-bromo-8-chloro-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]quinoline
CID 133437230
6-bromo-8-chloro-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline
CID 133436211
1-(6-bromo-8-chloroquinolin-2-yl)pyrrolidine-3-carboxamide
CID 133437188
1-[4-(5-amino-6-methyl-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 82331726
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
1-[4-(4-chloro-3-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 143061636
1-[4-(5-chlorofuran-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 87030559
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
6-bromo-8-chloro-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]quinoline
CID 133437012
ethyl 2-[4-(6-bromoquinolin-2-yl)-1,4-diazepan-1-yl]acetate
CID 133346412

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]propan-1-one (CID 133436745) is 1-[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(c2ccc3cc(Br)cc(Cl)c3n2)CC1.
What is the InChIKey of 1-[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is GFMAOXQXMLAUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClN3O/c1-2-16(23)22-7-3-6-21(8-9-22)15-5-4-12-10-13(18)11-14(19)17(12)20-15/h4-5,10-11H,2-3,6-9H2,1H3.
What are the key properties of 1-[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 396.72 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-bromo-8-chloroquinolin-2-yl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 133436745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).