3-(3,4-dihydro-1H-isoquinolin-2-yl)azepan-2-one

C15H20N2O — CID 131702103

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)azepan-2-one
SMILESO=C1NCCCCC1N1CCc2ccccc2C1
InChIInChI=1S/C15H20N2O/c18-15-14(7-3-4-9-16-15)17-10-8-12-5-1-2-6-13(12)11-17/h1-2,5-6,14H,3-4,7-11H2,(H,16,18)
InChIKeyZAAZDNWGVATVCS-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.71
Rot. Bonds1

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)azepan-2-one

3-(3,4-dihydro-1H-isoquinolin-2-yl)azepan-2-one (PubChem CID 131702103) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)azepan-2-one.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)azepan-2-one
PubChem CID131702103
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)azepan-2-one
SMILESO=C1NCCCCC1N1CCc2ccccc2C1
InChIInChI=1S/C15H20N2O/c18-15-14(7-3-4-9-16-15)17-10-8-12-5-1-2-6-13(12)11-17/h1-2,5-6,14H,3-4,7-11H2,(H,16,18)
InChIKeyZAAZDNWGVATVCS-UHFFFAOYSA-N
XLogP1.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(7-amino-2,3-dihydroindol-1-yl)azepan-2-one
CID 114456350
3-(3-methyl-4-oxopiperidin-1-yl)azepan-2-one
CID 114500316
3-[3-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]piperidin-2-one
CID 172899527
3-[4-(2-chlorophenyl)piperazin-1-yl]azepan-2-one
CID 17426374
3-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]piperidin-2-one
CID 172891114
molecular hydrogen;2-(2-oxoazepan-3-yl)isoindole-1,3-dione
CID 153385124
3-[3-(methylamino)pyrrolidin-1-yl]azepan-2-one
CID 115300701
3-(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)azepan-2-one
CID 114337616
3-(azocan-1-yl)piperidin-2-one
CID 90761480
(3R)-3-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]azepan-2-one
CID 125138983
(7S)-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-8-one
CID 46894964
2-(3,4-dihydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid
CID 63067209

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)azepan-2-one?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)azepan-2-one (CID 131702103) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)azepan-2-one.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)azepan-2-one?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)azepan-2-one is O=C1NCCCCC1N1CCc2ccccc2C1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)azepan-2-one?
The InChIKey is ZAAZDNWGVATVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c18-15-14(7-3-4-9-16-15)17-10-8-12-5-1-2-6-13(12)11-17/h1-2,5-6,14H,3-4,7-11H2,(H,16,18).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)azepan-2-one?
3-(3,4-dihydro-1H-isoquinolin-2-yl)azepan-2-one has a molecular weight of 244.34 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)azepan-2-one is sourced from PubChem (CID 131702103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).