1-(3-oxo-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid

C15H15N3O3 — CID 106767184

IUPAC1-(3-oxo-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid
SMILESO=C1CN(c2ncc(C(=O)O)c3ccccc23)CCCN1
InChIInChI=1S/C15H15N3O3/c19-13-9-18(7-3-6-16-13)14-11-5-2-1-4-10(11)12(8-17-14)15(20)21/h1-2,4-5,8H,3,6-7,9H2,(H,16,19)(H,20,21)
InChIKeyIDWBJHLFBZLIOV-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.26
Rot. Bonds2

About 1-(3-oxo-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid

1-(3-oxo-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid (PubChem CID 106767184) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 1-(3-oxo-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-oxo-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid
PubChem CID106767184
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name1-(3-oxo-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid
SMILESO=C1CN(c2ncc(C(=O)O)c3ccccc23)CCCN1
InChIInChI=1S/C15H15N3O3/c19-13-9-18(7-3-6-16-13)14-11-5-2-1-4-10(11)12(8-17-14)15(20)21/h1-2,4-5,8H,3,6-7,9H2,(H,16,19)(H,20,21)
InChIKeyIDWBJHLFBZLIOV-UHFFFAOYSA-N
XLogP1.26
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,4-oxazepan-4-yl)isoquinoline-4-carboxylic acid
CID 106766993
1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid
CID 106766526
1-(4-methylpiperazin-1-yl)isoquinoline-4-carboxylic acid
CID 106766477
1-(3-hydroxy-3-methylpyrrolidin-1-yl)isoquinoline-4-carboxylic acid
CID 106767710
5-chloro-6-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid
CID 65363492
1-(3-methylpiperidin-1-yl)isoquinoline-4-carboxylic acid
CID 106766485
4-(3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid
CID 65363741
methyl 1-(azepan-1-yl)isoquinoline-4-carboxylate
CID 15998604
4-(5-aminoquinolin-8-yl)-1,4-diazepan-2-one
CID 65361499
4-amino-2-(3-oxo-1,4-diazepan-1-yl)benzoic acid
CID 65364013
2-fluoro-6-(3-oxo-1,4-diazepan-1-yl)benzoic acid
CID 114065225
4-(quinoline-4-carbonyl)-1,4-diazepan-2-one
CID 78918249

Frequently Asked Questions

What is the IUPAC name of 1-(3-oxo-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid?
The IUPAC name of 1-(3-oxo-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid (CID 106767184) is 1-(3-oxo-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-(3-oxo-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-(3-oxo-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid is O=C1CN(c2ncc(C(=O)O)c3ccccc23)CCCN1.
What is the InChIKey of 1-(3-oxo-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid?
The InChIKey is IDWBJHLFBZLIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c19-13-9-18(7-3-6-16-13)14-11-5-2-1-4-10(11)12(8-17-14)15(20)21/h1-2,4-5,8H,3,6-7,9H2,(H,16,19)(H,20,21).
What are the key properties of 1-(3-oxo-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid?
1-(3-oxo-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxo-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106767184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).