[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)azepan-1-yl]-(2-methoxyphenyl)methanone

C24H30N2O2 — CID 91909231

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)azepan-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCCCCC1CN1CCc2ccccc2C1
InChIInChI=1S/C24H30N2O2/c1-28-23-13-7-6-12-22(23)24(27)26-15-8-2-3-11-21(26)18-25-16-14-19-9-4-5-10-20(19)17-25/h4-7,9-10,12-13,21H,2-3,8,11,14-18H2,1H3
InChIKeyYZDZDLIIOJWSMM-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.14
Rot. Bonds4

About [2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)azepan-1-yl]-(2-methoxyphenyl)methanone

[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)azepan-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 91909231) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)azepan-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)azepan-1-yl]-(2-methoxyphenyl)methanone
PubChem CID91909231
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)azepan-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCCCCC1CN1CCc2ccccc2C1
InChIInChI=1S/C24H30N2O2/c1-28-23-13-7-6-12-22(23)24(27)26-15-8-2-3-11-21(26)18-25-16-14-19-9-4-5-10-20(19)17-25/h4-7,9-10,12-13,21H,2-3,8,11,14-18H2,1H3
InChIKeyYZDZDLIIOJWSMM-UHFFFAOYSA-N
XLogP4.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)azepan-1-yl]-(2-methoxyphenyl)methanone with MolForge

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Related Compounds

[2-(2-aminoethyl)piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 63755191
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 28706937
(2-methoxyphenyl)-[2-(sulfanylmethyl)pyrrolidin-1-yl]methanone
CID 20623537
(2-methoxyphenyl)-[(2R)-2-(sulfanylmethyl)pyrrolidin-1-yl]methanone
CID 59949488
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-ethylazepane-1-carboxamide
CID 91919809
[2-(chloromethyl)piperidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 63395526
[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 67090176
(2-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421165
[2-(2-bromoethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 80665458
[2-(aminomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone;hydrochloride
CID 119469424
(2,6-dimethoxyphenyl)-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 683288
(2-ethoxyphenyl)-[(2S)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone
CID 95111716

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)azepan-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)azepan-1-yl]-(2-methoxyphenyl)methanone (CID 91909231) is [2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)azepan-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)azepan-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)azepan-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)N1CCCCCC1CN1CCc2ccccc2C1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)azepan-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is YZDZDLIIOJWSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-28-23-13-7-6-12-22(23)24(27)26-15-8-2-3-11-21(26)18-25-16-14-19-9-4-5-10-20(19)17-25/h4-7,9-10,12-13,21H,2-3,8,11,14-18H2,1H3.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)azepan-1-yl]-(2-methoxyphenyl)methanone?
[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)azepan-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 378.52 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)azepan-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 91909231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).