[2-[4-oxo-3-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-2,5-dihydro-1H-3-benzazepin-5-yl]acetyl] 2,2,2-trifluoroacetate

C23H23F3N4O5 — CID 87972747

IUPAC[2-[4-oxo-3-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-2,5-dihydro-1H-3-benzazepin-5-yl]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(CN1CCc2ccccc2C(CC(=O)OC(=O)C(F)(F)F)C1=O)NCCNc1ccccn1
InChIInChI=1S/C23H23F3N4O5/c24-23(25,26)22(34)35-20(32)13-17-16-6-2-1-5-15(16)8-12-30(21(17)33)14-19(31)29-11-10-28-18-7-3-4-9-27-18/h1-7,9,17H,8,10-14H2,(H,27,28)(H,29,31)
InChIKeyRLDQSMBZDDJCNQ-UHFFFAOYSA-N
MW492.45 g/mol
LogP1.80
Rot. Bonds8

About [2-[4-oxo-3-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-2,5-dihydro-1H-3-benzazepin-5-yl]acetyl] 2,2,2-trifluoroacetate

[2-[4-oxo-3-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-2,5-dihydro-1H-3-benzazepin-5-yl]acetyl] 2,2,2-trifluoroacetate (PubChem CID 87972747) has the molecular formula C23H23F3N4O5 and a molecular weight of 492.45 g/mol. Its IUPAC name is [2-[4-oxo-3-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-2,5-dihydro-1H-3-benzazepin-5-yl]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[4-oxo-3-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-2,5-dihydro-1H-3-benzazepin-5-yl]acetyl] 2,2,2-trifluoroacetate
PubChem CID87972747
Molecular FormulaC23H23F3N4O5
Molecular Weight492.45 g/mol
Exact Mass492.16
IUPAC Name[2-[4-oxo-3-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-2,5-dihydro-1H-3-benzazepin-5-yl]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(CN1CCc2ccccc2C(CC(=O)OC(=O)C(F)(F)F)C1=O)NCCNc1ccccn1
InChIInChI=1S/C23H23F3N4O5/c24-23(25,26)22(34)35-20(32)13-17-16-6-2-1-5-15(16)8-12-30(21(17)33)14-19(31)29-11-10-28-18-7-3-4-9-27-18/h1-7,9,17H,8,10-14H2,(H,27,28)(H,29,31)
InChIKeyRLDQSMBZDDJCNQ-UHFFFAOYSA-N
XLogP1.80
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [2-[4-oxo-3-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-2,5-dihydro-1H-3-benzazepin-5-yl]acetyl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[4-oxo-3-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-2,5-dihydro-1H-3-benzazepin-5-yl]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[4-oxo-3-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-2,5-dihydro-1H-3-benzazepin-5-yl]acetyl] 2,2,2-trifluoroacetate (CID 87972747) is [2-[4-oxo-3-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-2,5-dihydro-1H-3-benzazepin-5-yl]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[4-oxo-3-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-2,5-dihydro-1H-3-benzazepin-5-yl]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[4-oxo-3-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-2,5-dihydro-1H-3-benzazepin-5-yl]acetyl] 2,2,2-trifluoroacetate is O=C(CN1CCc2ccccc2C(CC(=O)OC(=O)C(F)(F)F)C1=O)NCCNc1ccccn1.
What is the InChIKey of [2-[4-oxo-3-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-2,5-dihydro-1H-3-benzazepin-5-yl]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is RLDQSMBZDDJCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O5/c24-23(25,26)22(34)35-20(32)13-17-16-6-2-1-5-15(16)8-12-30(21(17)33)14-19(31)29-11-10-28-18-7-3-4-9-27-18/h1-7,9,17H,8,10-14H2,(H,27,28)(H,29,31).
What are the key properties of [2-[4-oxo-3-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-2,5-dihydro-1H-3-benzazepin-5-yl]acetyl] 2,2,2-trifluoroacetate?
[2-[4-oxo-3-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-2,5-dihydro-1H-3-benzazepin-5-yl]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 492.45 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-oxo-3-[2-oxo-2-[2-(pyridin-2-ylamino)ethylamino]ethyl]-2,5-dihydro-1H-3-benzazepin-5-yl]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87972747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).