(2-methyl-1,4-oxazepan-4-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone

C16H22N2O2 — CID 104896483

IUPAC(2-methyl-1,4-oxazepan-4-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
SMILESCC1CN(C(=O)[C@@H]2Cc3ccccc3CN2)CCCO1
InChIInChI=1S/C16H22N2O2/c1-12-11-18(7-4-8-20-12)16(19)15-9-13-5-2-3-6-14(13)10-17-15/h2-3,5-6,12,15,17H,4,7-11H2,1H3/t12?,15-/m0/s1
InChIKeyIGTAALJFLRCHGR-CVRLYYSRSA-N
MW274.36 g/mol
LogP1.34
Rot. Bonds1

About (2-methyl-1,4-oxazepan-4-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone

(2-methyl-1,4-oxazepan-4-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone (PubChem CID 104896483) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (2-methyl-1,4-oxazepan-4-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone.

Molecular Properties

Compound Name(2-methyl-1,4-oxazepan-4-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
PubChem CID104896483
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(2-methyl-1,4-oxazepan-4-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
SMILESCC1CN(C(=O)[C@@H]2Cc3ccccc3CN2)CCCO1
InChIInChI=1S/C16H22N2O2/c1-12-11-18(7-4-8-20-12)16(19)15-9-13-5-2-3-6-14(13)10-17-15/h2-3,5-6,12,15,17H,4,7-11H2,1H3/t12?,15-/m0/s1
InChIKeyIGTAALJFLRCHGR-CVRLYYSRSA-N
XLogP1.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2-methyl-1,4-oxazepan-4-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone with MolForge

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Related Compounds

2,3-dihydro-1H-indol-2-yl-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride
CID 120630609
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CID 104958576
[(2S)-2-[(2R)-oxolan-2-yl]morpholin-4-yl]-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 125151046
[2-(hydroxymethyl)morpholin-4-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 81203025
[2-(hydroxymethyl)morpholin-4-yl]-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 104896735
azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 43211891
azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119261624
(3-hydroxy-4-methylpiperidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 102957156
(4-methylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 4911281
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220658
[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 104937385
1,2-oxazolidin-2-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 113375553

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,4-oxazepan-4-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The IUPAC name of (2-methyl-1,4-oxazepan-4-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone (CID 104896483) is (2-methyl-1,4-oxazepan-4-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone.
What is the SMILES notation for (2-methyl-1,4-oxazepan-4-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The canonical SMILES for (2-methyl-1,4-oxazepan-4-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone is CC1CN(C(=O)[C@@H]2Cc3ccccc3CN2)CCCO1.
What is the InChIKey of (2-methyl-1,4-oxazepan-4-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The InChIKey is IGTAALJFLRCHGR-CVRLYYSRSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12-11-18(7-4-8-20-12)16(19)15-9-13-5-2-3-6-14(13)10-17-15/h2-3,5-6,12,15,17H,4,7-11H2,1H3/t12?,15-/m0/s1.
What are the key properties of (2-methyl-1,4-oxazepan-4-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
(2-methyl-1,4-oxazepan-4-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone has a molecular weight of 274.36 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,4-oxazepan-4-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone is sourced from PubChem (CID 104896483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).