1-(azepan-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)propan-1-one

C18H26N2O — CID 115105051

IUPAC1-(azepan-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)propan-1-one
SMILESO=C(CCc1cccc2c1CCNC2)N1CCCCCC1
InChIInChI=1S/C18H26N2O/c21-18(20-12-3-1-2-4-13-20)9-8-15-6-5-7-16-14-19-11-10-17(15)16/h5-7,19H,1-4,8-14H2
InChIKeySYKBRARVYGHFGR-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.67
Rot. Bonds3

About 1-(azepan-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)propan-1-one

1-(azepan-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)propan-1-one (PubChem CID 115105051) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)propan-1-one
PubChem CID115105051
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name1-(azepan-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)propan-1-one
SMILESO=C(CCc1cccc2c1CCNC2)N1CCCCCC1
InChIInChI=1S/C18H26N2O/c21-18(20-12-3-1-2-4-13-20)9-8-15-6-5-7-16-14-19-11-10-17(15)16/h5-7,19H,1-4,8-14H2
InChIKeySYKBRARVYGHFGR-UHFFFAOYSA-N
XLogP2.67
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(azepan-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propan-1-one
CID 115104956
1-(4-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propan-1-one
CID 115104959
azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 104557845
3-(2,3,4,5-tetrahydro-1H-2-benzazepin-6-yl)propanoic acid
CID 105474158
3-(1,2,3,4-tetrahydroisoquinolin-5-yl)propan-1-ol
CID 105445306
1-piperidin-1-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanone
CID 115104826
3-(2,3-dihydro-1H-isoindol-5-yl)-1-piperidin-1-ylpropan-1-one
CID 115104716
1-(azepan-1-yl)-2-(2,3-dihydro-1H-indol-4-yl)ethanone
CID 115105355
1-(azepan-1-yl)-3-(1,3-benzodioxol-4-yl)propan-1-one
CID 110856289
2-amino-3-(3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile
CID 57308825
3-(2-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one;methane
CID 143559381
3-(2,3-difluorophenyl)-1-piperazin-1-ylpropan-1-one
CID 83925483

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)propan-1-one (CID 115105051) is 1-(azepan-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)propan-1-one is O=C(CCc1cccc2c1CCNC2)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)propan-1-one?
The InChIKey is SYKBRARVYGHFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c21-18(20-12-3-1-2-4-13-20)9-8-15-6-5-7-16-14-19-11-10-17(15)16/h5-7,19H,1-4,8-14H2.
What are the key properties of 1-(azepan-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)propan-1-one?
1-(azepan-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)propan-1-one has a molecular weight of 286.42 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)propan-1-one is sourced from PubChem (CID 115105051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).