4-(5-amino-3-bromoquinolin-8-yl)-1,4-diazepan-2-one

C14H15BrN4O — CID 106949452

IUPAC4-(5-amino-3-bromoquinolin-8-yl)-1,4-diazepan-2-one
SMILESNc1ccc(N2CCCNC(=O)C2)c2ncc(Br)cc12
InChIInChI=1S/C14H15BrN4O/c15-9-6-10-11(16)2-3-12(14(10)18-7-9)19-5-1-4-17-13(20)8-19/h2-3,6-7H,1,4-5,8,16H2,(H,17,20)
InChIKeyIBLIMLNJIZRNEV-UHFFFAOYSA-N
MW335.20 g/mol
LogP1.91
Rot. Bonds1

About 4-(5-amino-3-bromoquinolin-8-yl)-1,4-diazepan-2-one

4-(5-amino-3-bromoquinolin-8-yl)-1,4-diazepan-2-one (PubChem CID 106949452) has the molecular formula C14H15BrN4O and a molecular weight of 335.20 g/mol. Its IUPAC name is 4-(5-amino-3-bromoquinolin-8-yl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(5-amino-3-bromoquinolin-8-yl)-1,4-diazepan-2-one
PubChem CID106949452
Molecular FormulaC14H15BrN4O
Molecular Weight335.20 g/mol
Exact Mass334.04
IUPAC Name4-(5-amino-3-bromoquinolin-8-yl)-1,4-diazepan-2-one
SMILESNc1ccc(N2CCCNC(=O)C2)c2ncc(Br)cc12
InChIInChI=1S/C14H15BrN4O/c15-9-6-10-11(16)2-3-12(14(10)18-7-9)19-5-1-4-17-13(20)8-19/h2-3,6-7H,1,4-5,8,16H2,(H,17,20)
InChIKeyIBLIMLNJIZRNEV-UHFFFAOYSA-N
XLogP1.91
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-aminoquinolin-8-yl)-1,4-diazepan-2-one
CID 65361499
4-(5-amino-3-bromoquinolin-8-yl)-1-methyl-1,4-diazepan-2-one
CID 106949702
4-(5-aminoquinolin-6-yl)-1,4-diazepan-2-one
CID 65361303
3-bromo-8-(2-ethylmorpholin-4-yl)quinolin-5-amine
CID 106949057
3-bromo-8-(4-methoxypiperidin-1-yl)quinolin-5-amine
CID 106949030
3-amino-4-(3-oxo-1,4-diazepan-1-yl)benzonitrile
CID 65361348
4-(2-acetyl-4-bromophenyl)-1,4-diazepan-2-one
CID 82966585
3-bromo-8-(2-methylazepan-1-yl)quinolin-5-amine
CID 106949404
2-amino-5-(3-oxo-1,4-diazepan-1-yl)pyridine-4-carboxamide
CID 114195190
4-(4-acetyl-2-bromophenyl)-1,4-diazepan-2-one
CID 65361012
5-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide
CID 65363963
3-bromo-8-(2-ethylpiperidin-1-yl)quinolin-5-amine
CID 106949013

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-3-bromoquinolin-8-yl)-1,4-diazepan-2-one?
The IUPAC name of 4-(5-amino-3-bromoquinolin-8-yl)-1,4-diazepan-2-one (CID 106949452) is 4-(5-amino-3-bromoquinolin-8-yl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(5-amino-3-bromoquinolin-8-yl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(5-amino-3-bromoquinolin-8-yl)-1,4-diazepan-2-one is Nc1ccc(N2CCCNC(=O)C2)c2ncc(Br)cc12.
What is the InChIKey of 4-(5-amino-3-bromoquinolin-8-yl)-1,4-diazepan-2-one?
The InChIKey is IBLIMLNJIZRNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O/c15-9-6-10-11(16)2-3-12(14(10)18-7-9)19-5-1-4-17-13(20)8-19/h2-3,6-7H,1,4-5,8,16H2,(H,17,20).
What are the key properties of 4-(5-amino-3-bromoquinolin-8-yl)-1,4-diazepan-2-one?
4-(5-amino-3-bromoquinolin-8-yl)-1,4-diazepan-2-one has a molecular weight of 335.20 g/mol, XLogP of 1.91, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-3-bromoquinolin-8-yl)-1,4-diazepan-2-one is sourced from PubChem (CID 106949452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).