[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate

C25H22N4O4 — CID 166205268

About [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate

[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate (PubChem CID 166205268) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate.

Molecular Properties

• Compound Name: [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate
• PubChem CID: 166205268
• Molecular Formula: C25H22N4O4
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.16
• IUPAC Name: [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate
• SMILES: O=C(CCn1nc2ccccn2c1=O)OCC(=O)N1c2ccccc2CCc2ccccc21
• InChI: InChI=1S/C25H22N4O4/c30-23(17-33-24(31)14-16-28-25(32)27-15-6-5-11-22(27)26-28)29-20-9-3-1-7-18(20)12-13-19-8-2-4-10-21(19)29/h1-11,15H,12-14,16-17H2
• InChIKey: HQVNTSTYIGREOR-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 85.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.48
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate?

The IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate (CID 166205268) is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate.

What is the SMILES notation for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate?

The canonical SMILES for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate is O=C(CCn1nc2ccccn2c1=O)OCC(=O)N1c2ccccc2CCc2ccccc21.

What is the InChIKey of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate?

The InChIKey is HQVNTSTYIGREOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c30-23(17-33-24(31)14-16-28-25(32)27-15-6-5-11-22(27)26-28)29-20-9-3-1-7-18(20)12-13-19-8-2-4-10-21(19)29/h1-11,15H,12-14,16-17H2.

What are the key properties of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate?

[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate has a molecular weight of 442.48 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate is sourced from PubChem (CID 166205268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).