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

C22H26F3N3O4 — CID 69437079

IUPAC1-(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
SMILESCN1C=CCN(C(=O)CCC(=O)c2ccc3c(c2)CCNCC3)C=C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O2.C2HF3O2/c1-22-11-2-12-23(14-13-22)20(25)6-5-19(24)18-4-3-16-7-9-21-10-8-17(16)15-18;3-2(4,5)1(6)7/h2-4,11,13-15,21H,5-10,12H2,1H3;(H,6,7)
InChIKeyJCJQVARQRYYBBZ-UHFFFAOYSA-N
MW453.46 g/mol
LogP2.73
Rot. Bonds4

About 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

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 (PubChem CID 69437079) has the molecular formula C22H26F3N3O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID69437079
Molecular FormulaC22H26F3N3O4
Molecular Weight453.46 g/mol
Exact Mass453.19
IUPAC Name1-(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
SMILESCN1C=CCN(C(=O)CCC(=O)c2ccc3c(c2)CCNCC3)C=C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O2.C2HF3O2/c1-22-11-2-12-23(14-13-22)20(25)6-5-19(24)18-4-3-16-7-9-21-10-8-17(16)15-18;3-2(4,5)1(6)7/h2-4,11,13-15,21H,5-10,12H2,1H3;(H,6,7)
InChIKeyJCJQVARQRYYBBZ-UHFFFAOYSA-N
XLogP2.73
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid
CID 21108455
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
N-methyl-N-(1-methylpiperidin-4-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
CID 58884651
1-(4-benzylpiperidin-1-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
CID 21108299
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-oxo-N-(2-pyrrolidin-1-ylethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
CID 21108350
1-(2,3-dihydro-1H-indol-6-yl)-4,4,4-trifluorobutan-1-one
CID 116612061
4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide;2,2,2-trifluoroacetic acid
CID 167877196

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C=CCN(C(=O)CCC(=O)c2ccc3c(c2)CCNCC3)C=C1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is JCJQVARQRYYBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2.C2HF3O2/c1-22-11-2-12-23(14-13-22)20(25)6-5-19(24)18-4-3-16-7-9-21-10-8-17(16)15-18;3-2(4,5)1(6)7/h2-4,11,13-15,21H,5-10,12H2,1H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 453.46 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69437079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).