[1-[4-(2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl)butyl]-4-methyl-1,4-diazepan-1-ium-1-yl] 2,2,2-trifluoroacetate

C22H29F3N3O4+ — CID 91040798

IUPAC[1-[4-(2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl)butyl]-4-methyl-1,4-diazepan-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCN1CCC[N+](CCCCN2C(=O)CCC(=O)c3ccccc32)(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C22H29F3N3O4/c1-26-11-6-15-28(16-13-26,32-21(31)22(23,24)25)14-5-4-12-27-18-8-3-2-7-17(18)19(29)9-10-20(27)30/h2-3,7-8H,4-6,9-16H2,1H3/q+1
InChIKeyBXKJXDGYBBEWSH-UHFFFAOYSA-N
MW456.49 g/mol
LogP2.95
Rot. Bonds6

About [1-[4-(2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl)butyl]-4-methyl-1,4-diazepan-1-ium-1-yl] 2,2,2-trifluoroacetate

[1-[4-(2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl)butyl]-4-methyl-1,4-diazepan-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 91040798) has the molecular formula C22H29F3N3O4+ and a molecular weight of 456.49 g/mol. Its IUPAC name is [1-[4-(2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl)butyl]-4-methyl-1,4-diazepan-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[4-(2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl)butyl]-4-methyl-1,4-diazepan-1-ium-1-yl] 2,2,2-trifluoroacetate
PubChem CID91040798
Molecular FormulaC22H29F3N3O4+
Molecular Weight456.49 g/mol
Exact Mass456.21
IUPAC Name[1-[4-(2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl)butyl]-4-methyl-1,4-diazepan-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCN1CCC[N+](CCCCN2C(=O)CCC(=O)c3ccccc32)(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C22H29F3N3O4/c1-26-11-6-15-28(16-13-26,32-21(31)22(23,24)25)14-5-4-12-27-18-8-3-2-7-17(18)19(29)9-10-20(27)30/h2-3,7-8H,4-6,9-16H2,1H3/q+1
InChIKeyBXKJXDGYBBEWSH-UHFFFAOYSA-N
XLogP2.95
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[1-[4-(2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl)butyl]-4-(2-methoxyethyl)piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 87506124
1-(4-piperidin-1-ylbutyl)-3,4-dihydro-1-benzazepine-2,5-dione
CID 68585872
1-[4-[4-(2-methoxyethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate
CID 68583837
1-[4-[4-(cyclohexylmethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate
CID 68583652
1-[4-[4-(2-thiophen-2-ylethyl)piperazin-1-ium-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;2,2,2-trifluoroacetate
CID 68583620
1-(4-hydroxybutyl)-3,4-dihydroquinolin-2-one
CID 43509835
1-[4-(3,4,5,9,10,10a-hexahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)butyl]-3,4-dihydro-1-benzazepine-2,5-dione
CID 90991334
1-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione
CID 68584099
1-hexyl-3,4-dihydroquinolin-2-one
CID 91805726
ethyl 4-(2,4-dioxoquinolin-1-yl)butanoate
CID 139237459
1-[4-[(1S,5R,6S)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]butyl]-3,4-dihydro-1-benzazepine-2,5-dione;hydrochloride
CID 68584199
1-(4-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336953

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl)butyl]-4-methyl-1,4-diazepan-1-ium-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[4-(2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl)butyl]-4-methyl-1,4-diazepan-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 91040798) is [1-[4-(2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl)butyl]-4-methyl-1,4-diazepan-1-ium-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[4-(2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl)butyl]-4-methyl-1,4-diazepan-1-ium-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[4-(2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl)butyl]-4-methyl-1,4-diazepan-1-ium-1-yl] 2,2,2-trifluoroacetate is CN1CCC[N+](CCCCN2C(=O)CCC(=O)c3ccccc32)(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [1-[4-(2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl)butyl]-4-methyl-1,4-diazepan-1-ium-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is BXKJXDGYBBEWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N3O4/c1-26-11-6-15-28(16-13-26,32-21(31)22(23,24)25)14-5-4-12-27-18-8-3-2-7-17(18)19(29)9-10-20(27)30/h2-3,7-8H,4-6,9-16H2,1H3/q+1.
What are the key properties of [1-[4-(2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl)butyl]-4-methyl-1,4-diazepan-1-ium-1-yl] 2,2,2-trifluoroacetate?
[1-[4-(2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl)butyl]-4-methyl-1,4-diazepan-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 456.49 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl)butyl]-4-methyl-1,4-diazepan-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91040798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).