1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione;2,2,2-trifluoroacetic acid

C25H27F3N2O4 — CID 21108236

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione;2,2,2-trifluoroacetic acid
SMILESO=C(CCC(=O)N1CCc2ccccc2C1)c1ccc2c(c1)CCNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N2O2.C2HF3O2/c26-22(20-6-5-18-9-12-24-13-10-19(18)15-20)7-8-23(27)25-14-11-17-3-1-2-4-21(17)16-25;3-2(4,5)1(6)7/h1-6,15,24H,7-14,16H2;(H,6,7)
InChIKeyYSUUSXJJFAQFBX-UHFFFAOYSA-N
MW476.50 g/mol
LogP3.56
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione;2,2,2-trifluoroacetic acid

1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 21108236) has the molecular formula C25H27F3N2O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione;2,2,2-trifluoroacetic acid
PubChem CID21108236
Molecular FormulaC25H27F3N2O4
Molecular Weight476.50 g/mol
Exact Mass476.19
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione;2,2,2-trifluoroacetic acid
SMILESO=C(CCC(=O)N1CCc2ccccc2C1)c1ccc2c(c1)CCNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N2O2.C2HF3O2/c26-22(20-6-5-18-9-12-24-13-10-19(18)15-20)7-8-23(27)25-14-11-17-3-1-2-4-21(17)16-25;3-2(4,5)1(6)7/h1-6,15,24H,7-14,16H2;(H,6,7)
InChIKeyYSUUSXJJFAQFBX-UHFFFAOYSA-N
XLogP3.56
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-(4-benzylpiperidin-1-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
CID 21108299
1-(1-methyl-5H-1,4-diazepin-4-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione;2,2,2-trifluoroacetic acid
CID 69437079
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
CID 21108317
1-(aziridin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 82117888
1-(1,2,3,4,5,6-hexahydro-3-benzazocin-9-yl)-4-[4-(2-hydroxyethyl)piperidin-1-yl]butane-1,4-dione
CID 142096956
4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one;tris(2,2,2-trifluoroacetic acid)
CID 157288671
N-(3-morpholin-4-ylpropyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid
CID 21108435
N-(cyclohexylmethyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid
CID 21108451
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-[4-(4-chlorophenyl)piperidin-1-yl]-4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1,4-dione
CID 21108271
1-[4-[butyl(methyl)amino]piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
CID 142096999

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione;2,2,2-trifluoroacetic acid (CID 21108236) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione;2,2,2-trifluoroacetic acid is O=C(CCC(=O)N1CCc2ccccc2C1)c1ccc2c(c1)CCNCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is YSUUSXJJFAQFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2.C2HF3O2/c26-22(20-6-5-18-9-12-24-13-10-19(18)15-20)7-8-23(27)25-14-11-17-3-1-2-4-21(17)16-25;3-2(4,5)1(6)7/h1-6,15,24H,7-14,16H2;(H,6,7).
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione;2,2,2-trifluoroacetic acid?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 476.50 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21108236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).