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

C15H17BrN4O — CID 106949702

IUPAC4-(5-amino-3-bromoquinolin-8-yl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2ccc(N)c3cc(Br)cnc23)CC1=O
InChIInChI=1S/C15H17BrN4O/c1-19-5-2-6-20(9-14(19)21)13-4-3-12(17)11-7-10(16)8-18-15(11)13/h3-4,7-8H,2,5-6,9,17H2,1H3
InChIKeyUIDBLJVRASUNQI-UHFFFAOYSA-N
MW349.23 g/mol
LogP2.25
Rot. Bonds1

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

4-(5-amino-3-bromoquinolin-8-yl)-1-methyl-1,4-diazepan-2-one (PubChem CID 106949702) has the molecular formula C15H17BrN4O and a molecular weight of 349.23 g/mol. Its IUPAC name is 4-(5-amino-3-bromoquinolin-8-yl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(5-amino-3-bromoquinolin-8-yl)-1-methyl-1,4-diazepan-2-one
PubChem CID106949702
Molecular FormulaC15H17BrN4O
Molecular Weight349.23 g/mol
Exact Mass348.06
IUPAC Name4-(5-amino-3-bromoquinolin-8-yl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2ccc(N)c3cc(Br)cnc23)CC1=O
InChIInChI=1S/C15H17BrN4O/c1-19-5-2-6-20(9-14(19)21)13-4-3-12(17)11-7-10(16)8-18-15(11)13/h3-4,7-8H,2,5-6,9,17H2,1H3
InChIKeyUIDBLJVRASUNQI-UHFFFAOYSA-N
XLogP2.25
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-3-bromoquinolin-8-yl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(5-amino-3-bromoquinolin-8-yl)-1-methyl-1,4-diazepan-2-one (CID 106949702) is 4-(5-amino-3-bromoquinolin-8-yl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(5-amino-3-bromoquinolin-8-yl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(5-amino-3-bromoquinolin-8-yl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(c2ccc(N)c3cc(Br)cnc23)CC1=O.
What is the InChIKey of 4-(5-amino-3-bromoquinolin-8-yl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is UIDBLJVRASUNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O/c1-19-5-2-6-20(9-14(19)21)13-4-3-12(17)11-7-10(16)8-18-15(11)13/h3-4,7-8H,2,5-6,9,17H2,1H3.
What are the key properties of 4-(5-amino-3-bromoquinolin-8-yl)-1-methyl-1,4-diazepan-2-one?
4-(5-amino-3-bromoquinolin-8-yl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 349.23 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 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-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 106949702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).