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

C16H23ClN2O — CID 119261624

IUPACazepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
SMILESCl.O=C(C1Cc2ccccc2CN1)N1CCCCCC1
InChIInChI=1S/C16H22N2O.ClH/c19-16(18-9-5-1-2-6-10-18)15-11-13-7-3-4-8-14(13)12-17-15;/h3-4,7-8,15,17H,1-2,5-6,9-12H2;1H
InChIKeyLIOFRVAWNCUSNN-UHFFFAOYSA-N
MW294.83 g/mol
LogP2.53
Rot. Bonds1

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

azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride (PubChem CID 119261624) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Nameazepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
PubChem CID119261624
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Nameazepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
SMILESCl.O=C(C1Cc2ccccc2CN1)N1CCCCCC1
InChIInChI=1S/C16H22N2O.ClH/c19-16(18-9-5-1-2-6-10-18)15-11-13-7-3-4-8-14(13)12-17-15;/h3-4,7-8,15,17H,1-2,5-6,9-12H2;1H
InChIKeyLIOFRVAWNCUSNN-UHFFFAOYSA-N
XLogP2.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 43211891
(4-methylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 4911281
piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 93101281
(1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 103796727
N-propan-2-yl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide
CID 75429835
N-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide;hydrochloride
CID 119275566
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220658
(4-methoxypiperidin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119275336
N-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide
CID 119275567
N-cyclopentyl-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperidine-4-carboxamide
CID 40870441
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 81422561
(4-benzhydrylpiperazin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 59903373

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride?
The IUPAC name of azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride (CID 119261624) is azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride.
What is the SMILES notation for azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride?
The canonical SMILES for azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride is Cl.O=C(C1Cc2ccccc2CN1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride?
The InChIKey is LIOFRVAWNCUSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O.ClH/c19-16(18-9-5-1-2-6-10-18)15-11-13-7-3-4-8-14(13)12-17-15;/h3-4,7-8,15,17H,1-2,5-6,9-12H2;1H.
What are the key properties of azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride?
azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride has a molecular weight of 294.83 g/mol, XLogP of 2.53, 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-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119261624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).