tert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate

C20H30N2O2 — CID 155109001

IUPACtert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N2CCc3ccccc3C2)CC1
InChIInChI=1S/C20H30N2O2/c1-20(2,3)24-19(23)21-12-6-9-18(11-14-21)22-13-10-16-7-4-5-8-17(16)15-22/h4-5,7-8,18H,6,9-15H2,1-3H3
InChIKeyPMCVCVHEORVRFX-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.83
Rot. Bonds1

About tert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate

tert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate (PubChem CID 155109001) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is tert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate
PubChem CID155109001
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Nametert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N2CCc3ccccc3C2)CC1
InChIInChI=1S/C20H30N2O2/c1-20(2,3)24-19(23)21-12-6-9-18(11-14-21)22-13-10-16-7-4-5-8-17(16)15-22/h4-5,7-8,18H,6,9-15H2,1-3H3
InChIKeyPMCVCVHEORVRFX-UHFFFAOYSA-N
XLogP3.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepane-1-carboxylate
CID 168859638
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
CID 119103450
tert-butyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 67537517
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
CID 169094693
tert-butyl 4-(3-methylpiperidin-1-yl)azepane-1-carboxylate
CID 165468989
tert-butyl 4-[(3R)-3-methylpiperidin-1-yl]azepane-1-carboxylate
CID 156735138
tert-butyl 4-(2-hydroxy-2,3-dihydrobenzimidazol-1-yl)piperidine-1-carboxylate
CID 126544996
tert-butyl 3-[4-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 102561271
tert-butyl 4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylate
CID 67472855
tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate
CID 166030831
tert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate
CID 178042915
tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846450

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate (CID 155109001) is tert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(N2CCc3ccccc3C2)CC1.
What is the InChIKey of tert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate?
The InChIKey is PMCVCVHEORVRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-20(2,3)24-19(23)21-12-6-9-18(11-14-21)22-13-10-16-7-4-5-8-17(16)15-22/h4-5,7-8,18H,6,9-15H2,1-3H3.
What are the key properties of tert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate?
tert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate has a molecular weight of 330.47 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate is sourced from PubChem (CID 155109001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).