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

C15H18N4O — CID 102713358

IUPAC1-(8-amino-3-methylisoquinolin-5-yl)-1,4-diazepan-5-one
SMILESCc1cc2c(N3CCNC(=O)CC3)ccc(N)c2cn1
InChIInChI=1S/C15H18N4O/c1-10-8-11-12(9-18-10)13(16)2-3-14(11)19-6-4-15(20)17-5-7-19/h2-3,8-9H,4-7,16H2,1H3,(H,17,20)
InChIKeyQXHUKOOKKCOKKT-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.45
Rot. Bonds1

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

1-(8-amino-3-methylisoquinolin-5-yl)-1,4-diazepan-5-one (PubChem CID 102713358) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 1-(8-amino-3-methylisoquinolin-5-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(8-amino-3-methylisoquinolin-5-yl)-1,4-diazepan-5-one
PubChem CID102713358
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name1-(8-amino-3-methylisoquinolin-5-yl)-1,4-diazepan-5-one
SMILESCc1cc2c(N3CCNC(=O)CC3)ccc(N)c2cn1
InChIInChI=1S/C15H18N4O/c1-10-8-11-12(9-18-10)13(16)2-3-14(11)19-6-4-15(20)17-5-7-19/h2-3,8-9H,4-7,16H2,1H3,(H,17,20)
InChIKeyQXHUKOOKKCOKKT-UHFFFAOYSA-N
XLogP1.45
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(8-amino-3-methylisoquinolin-5-yl)-1,4-diazepan-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-5-(1,4-oxazepan-4-yl)isoquinolin-8-amine
CID 102713352
1-(2-amino-5-fluorophenyl)-1,4-diazepan-5-one
CID 63003752
3-amino-N,N-dimethyl-4-(5-oxo-1,4-diazepan-1-yl)benzamide
CID 82992471
methyl 5-amino-2-(5-oxo-1,4-diazepan-1-yl)benzoate
CID 63000471
2-[1-(8-amino-3-methylisoquinolin-5-yl)piperidin-3-yl]ethanol
CID 107227039
4-amino-N-ethyl-3-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide
CID 82902271
1-(4-amino-1,3-benzothiazol-5-yl)-1,4-diazepan-5-one
CID 63002325
5-(2,3-dimethylthiomorpholin-4-yl)-3-methylisoquinolin-8-amine
CID 102713684
1-(4-amino-3-propoxyphenyl)-1,4-diazepan-5-one
CID 63675370
5-(2-ethylazepan-1-yl)-3-methylisoquinolin-8-amine
CID 102713614
1-(5-amino-7-fluoroquinolin-8-yl)-1,4-diazepan-5-one
CID 83164796
1-[5-(aminomethyl)furan-2-yl]-1,4-diazepan-5-one
CID 82507761

Frequently Asked Questions

What is the IUPAC name of 1-(8-amino-3-methylisoquinolin-5-yl)-1,4-diazepan-5-one?
The IUPAC name of 1-(8-amino-3-methylisoquinolin-5-yl)-1,4-diazepan-5-one (CID 102713358) is 1-(8-amino-3-methylisoquinolin-5-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(8-amino-3-methylisoquinolin-5-yl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(8-amino-3-methylisoquinolin-5-yl)-1,4-diazepan-5-one is Cc1cc2c(N3CCNC(=O)CC3)ccc(N)c2cn1.
What is the InChIKey of 1-(8-amino-3-methylisoquinolin-5-yl)-1,4-diazepan-5-one?
The InChIKey is QXHUKOOKKCOKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-10-8-11-12(9-18-10)13(16)2-3-14(11)19-6-4-15(20)17-5-7-19/h2-3,8-9H,4-7,16H2,1H3,(H,17,20).
What are the key properties of 1-(8-amino-3-methylisoquinolin-5-yl)-1,4-diazepan-5-one?
1-(8-amino-3-methylisoquinolin-5-yl)-1,4-diazepan-5-one has a molecular weight of 270.34 g/mol, XLogP of 1.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-amino-3-methylisoquinolin-5-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 102713358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).