2-(1,4-diazepan-1-yl)-1-isoquinolin-4-ylethanone

C16H19N3O — CID 116565512

IUPAC2-(1,4-diazepan-1-yl)-1-isoquinolin-4-ylethanone
SMILESO=C(CN1CCCNCC1)c1cncc2ccccc12
InChIInChI=1S/C16H19N3O/c20-16(12-19-8-3-6-17-7-9-19)15-11-18-10-13-4-1-2-5-14(13)15/h1-2,4-5,10-11,17H,3,6-9,12H2
InChIKeyUIAALYWAPLYJGN-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.71
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-1-isoquinolin-4-ylethanone

2-(1,4-diazepan-1-yl)-1-isoquinolin-4-ylethanone (PubChem CID 116565512) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-isoquinolin-4-ylethanone.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-isoquinolin-4-ylethanone
PubChem CID116565512
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name2-(1,4-diazepan-1-yl)-1-isoquinolin-4-ylethanone
SMILESO=C(CN1CCCNCC1)c1cncc2ccccc12
InChIInChI=1S/C16H19N3O/c20-16(12-19-8-3-6-17-7-9-19)15-11-18-10-13-4-1-2-5-14(13)15/h1-2,4-5,10-11,17H,3,6-9,12H2
InChIKeyUIAALYWAPLYJGN-UHFFFAOYSA-N
XLogP1.71
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(piperazin-1-ylmethyl)isoquinoline
CID 84791624
1-(2-methylnaphthalen-1-yl)-2-piperazin-1-ylethanone
CID 82263116
2-(1,4-diazepan-1-yl)-1-(2-phenylpyrazol-3-yl)ethanone
CID 107331630
1-(1-benzofuran-3-yl)-2-piperazin-1-ylethanone
CID 62052483
1,4-diazepan-1-yl(naphthalen-1-yl)methanone
CID 18933042
1-(3-fluoro-4-pyridinyl)-2-piperazin-1-ylethanone
CID 116559534
2-(1,4-diazepan-1-yl)-1-(2,4-difluorophenyl)ethanone
CID 62036985
2-(1,4-diazepan-1-yl)-N-quinolin-3-ylacetamide
CID 62838988
2-(1,4-diazepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone
CID 60710450
2-(1,4-diazepan-1-yl)-1-thiophen-2-ylethanone;hydrochloride
CID 71645016
2-(1,4-diazepan-1-yl)-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 62833648
2-(1,4-diazepan-1-yl)-1-(5-ethoxy-3-pyridinyl)ethanone
CID 116565638

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1-isoquinolin-4-ylethanone?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-isoquinolin-4-ylethanone (CID 116565512) is 2-(1,4-diazepan-1-yl)-1-isoquinolin-4-ylethanone.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-isoquinolin-4-ylethanone?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-isoquinolin-4-ylethanone is O=C(CN1CCCNCC1)c1cncc2ccccc12.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1-isoquinolin-4-ylethanone?
The InChIKey is UIAALYWAPLYJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c20-16(12-19-8-3-6-17-7-9-19)15-11-18-10-13-4-1-2-5-14(13)15/h1-2,4-5,10-11,17H,3,6-9,12H2.
What are the key properties of 2-(1,4-diazepan-1-yl)-1-isoquinolin-4-ylethanone?
2-(1,4-diazepan-1-yl)-1-isoquinolin-4-ylethanone has a molecular weight of 269.35 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-1-isoquinolin-4-ylethanone is sourced from PubChem (CID 116565512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).