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

C16H22N2O — CID 104557845

IUPACazepan-1-yl(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
SMILESO=C(c1cccc2c1CCNC2)N1CCCCCC1
InChIInChI=1S/C16H22N2O/c19-16(18-10-3-1-2-4-11-18)15-7-5-6-13-12-17-9-8-14(13)15/h5-7,17H,1-4,8-12H2
InChIKeyYGFNZPWETVSKLT-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.35
Rot. Bonds1

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

azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone (PubChem CID 104557845) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
PubChem CID104557845
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Nameazepan-1-yl(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
SMILESO=C(c1cccc2c1CCNC2)N1CCCCCC1
InChIInChI=1S/C16H22N2O/c19-16(18-10-3-1-2-4-11-18)15-7-5-6-13-12-17-9-8-14(13)15/h5-7,17H,1-4,8-12H2
InChIKeyYGFNZPWETVSKLT-UHFFFAOYSA-N
XLogP2.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,2,3,4-tetrahydroisoquinoline-5-carbonyl)piperidine-4-carboxamide
CID 104557882
1-(azepan-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)propan-1-one
CID 115105051
cycloheptyl(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 116612626
(3-ethylpyrrolidin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 104558943
cyclopentyl(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 116612426
[4-(1,8-naphthyridin-2-yl)piperidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 167825296
N-cycloheptyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557993
methyl 4-(2,3-dihydro-1H-isoindole-4-carbonyl)piperazine-1-carboxylate
CID 163403218
2-azabicyclo[2.2.1]heptan-2-yl(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 104558437
1-(azepan-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propan-1-one
CID 115104956
(4-methylcyclohexyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 116612615
(3-methylcyclohexyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 116612513

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone?
The IUPAC name of azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone (CID 104557845) is azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone.
What is the SMILES notation for azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone?
The canonical SMILES for azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone is O=C(c1cccc2c1CCNC2)N1CCCCCC1.
What is the InChIKey of azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone?
The InChIKey is YGFNZPWETVSKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c19-16(18-10-3-1-2-4-11-18)15-7-5-6-13-12-17-9-8-14(13)15/h5-7,17H,1-4,8-12H2.
What are the key properties of azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone?
azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone has a molecular weight of 258.36 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone is sourced from PubChem (CID 104557845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).