[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

C23H31F3N3O5+ — CID 87506124

IUPAC[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
SMILESCOCCN1CC[N+](CCCCN2C(=O)CCC(=O)c3ccccc32)(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C23H31F3N3O5/c1-33-17-13-27-11-15-29(16-12-27,34-22(32)23(24,25)26)14-5-4-10-28-19-7-3-2-6-18(19)20(30)8-9-21(28)31/h2-3,6-7H,4-5,8-17H2,1H3/q+1
InChIKeyKJFHJEKYMVZWAN-UHFFFAOYSA-N
MW486.51 g/mol
LogP2.58
Rot. Bonds9

About [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

[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 (PubChem CID 87506124) has the molecular formula C23H31F3N3O5+ and a molecular weight of 486.51 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID87506124
Molecular FormulaC23H31F3N3O5+
Molecular Weight486.51 g/mol
Exact Mass486.22
IUPAC Name[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
SMILESCOCCN1CC[N+](CCCCN2C(=O)CCC(=O)c3ccccc32)(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C23H31F3N3O5/c1-33-17-13-27-11-15-29(16-12-27,34-22(32)23(24,25)26)14-5-4-10-28-19-7-3-2-6-18(19)20(30)8-9-21(28)31/h2-3,6-7H,4-5,8-17H2,1H3/q+1
InChIKeyKJFHJEKYMVZWAN-UHFFFAOYSA-N
XLogP2.58
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COCCN1CC[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-(2-methoxyethyl)piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is KJFHJEKYMVZWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N3O5/c1-33-17-13-27-11-15-29(16-12-27,34-22(32)23(24,25)26)14-5-4-10-28-19-7-3-2-6-18(19)20(30)8-9-21(28)31/h2-3,6-7H,4-5,8-17H2,1H3/q+1.
What are the key properties of [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?
[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 has a molecular weight of 486.51 g/mol, XLogP of 2.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 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-(2-methoxyethyl)piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87506124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).