[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl] trifluoromethanesulfonate;(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl) trifluoromethanesulfonate

C34H35F6N3O9S2 — CID 166720574

IUPAC[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl] trifluoromethanesulfonate;(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl) trifluoromethanesulfonate
SMILESO=C1NCCCc2cc(OS(=O)(=O)C(F)(F)F)ccc21.O=C1c2ccc(OS(=O)(=O)C(F)(F)F)cc2CCCN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C23H25F3N2O5S.C11H10F3NO4S/c24-23(25,26)34(31,32)33-20-7-8-21-17(12-20)6-3-10-28(22(21)30)15-19(29)14-27-11-9-16-4-1-2-5-18(16)13-27;12-11(13,14)20(17,18)19-8-3-4-9-7(6-8)2-1-5-15-10(9)16/h1-2,4-5,7-8,12,19,29H,3,6,9-11,13-15H2;3-4,6H,1-2,5H2,(H,15,16)
InChIKeyOESHZDIMAROBAC-UHFFFAOYSA-N
MW807.79 g/mol
LogP4.31
Rot. Bonds8

About [2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl] trifluoromethanesulfonate;(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl) trifluoromethanesulfonate

[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl] trifluoromethanesulfonate;(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl) trifluoromethanesulfonate (PubChem CID 166720574) has the molecular formula C34H35F6N3O9S2 and a molecular weight of 807.79 g/mol. Its IUPAC name is [2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl] trifluoromethanesulfonate;(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl] trifluoromethanesulfonate;(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl) trifluoromethanesulfonate
PubChem CID166720574
Molecular FormulaC34H35F6N3O9S2
Molecular Weight807.79 g/mol
Exact Mass807.17
IUPAC Name[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl] trifluoromethanesulfonate;(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl) trifluoromethanesulfonate
SMILESO=C1NCCCc2cc(OS(=O)(=O)C(F)(F)F)ccc21.O=C1c2ccc(OS(=O)(=O)C(F)(F)F)cc2CCCN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C23H25F3N2O5S.C11H10F3NO4S/c24-23(25,26)34(31,32)33-20-7-8-21-17(12-20)6-3-10-28(22(21)30)15-19(29)14-27-11-9-16-4-1-2-5-18(16)13-27;12-11(13,14)20(17,18)19-8-3-4-9-7(6-8)2-1-5-15-10(9)16/h1-2,4-5,7-8,12,19,29H,3,6,9-11,13-15H2;3-4,6H,1-2,5H2,(H,15,16)
InChIKeyOESHZDIMAROBAC-UHFFFAOYSA-N
XLogP4.31
TPSA159.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500807.79
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl] trifluoromethanesulfonate;(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl) trifluoromethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-3-yloxy-3,4-dihydroisoquinolin-1-one
CID 156730498
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one
CID 90307279
2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-3,4-dihydroisoquinolin-1-one
CID 164945226
potassium;4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-8-carboxylic acid;hydride
CID 174057572
2-(2,3-dihydroxypropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 113422849
6-[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one
CID 175513275
1-[3-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-2-one
CID 111116480
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 762913
8-(cyclopropylamino)-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 156755852
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one
CID 76684826
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(methylamino)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 139483825
6-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(1E)-1-(methylamino)buta-1,3-dien-2-yl]amino]-3,4-dihydroisoquinolin-1-one
CID 153342910

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl] trifluoromethanesulfonate;(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl) trifluoromethanesulfonate?
The IUPAC name of [2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl] trifluoromethanesulfonate;(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl) trifluoromethanesulfonate (CID 166720574) is [2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl] trifluoromethanesulfonate;(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl) trifluoromethanesulfonate.
What is the SMILES notation for [2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl] trifluoromethanesulfonate;(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl) trifluoromethanesulfonate?
The canonical SMILES for [2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl] trifluoromethanesulfonate;(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl) trifluoromethanesulfonate is O=C1NCCCc2cc(OS(=O)(=O)C(F)(F)F)ccc21.O=C1c2ccc(OS(=O)(=O)C(F)(F)F)cc2CCCN1CC(O)CN1CCc2ccccc2C1.
What is the InChIKey of [2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl] trifluoromethanesulfonate;(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl) trifluoromethanesulfonate?
The InChIKey is OESHZDIMAROBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O5S.C11H10F3NO4S/c24-23(25,26)34(31,32)33-20-7-8-21-17(12-20)6-3-10-28(22(21)30)15-19(29)14-27-11-9-16-4-1-2-5-18(16)13-27;12-11(13,14)20(17,18)19-8-3-4-9-7(6-8)2-1-5-15-10(9)16/h1-2,4-5,7-8,12,19,29H,3,6,9-11,13-15H2;3-4,6H,1-2,5H2,(H,15,16).
What are the key properties of [2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl] trifluoromethanesulfonate;(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl) trifluoromethanesulfonate?
[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl] trifluoromethanesulfonate;(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl) trifluoromethanesulfonate has a molecular weight of 807.79 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl] trifluoromethanesulfonate;(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl) trifluoromethanesulfonate is sourced from PubChem (CID 166720574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).