[2-oxo-2-(pentan-3-ylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

C21H27N3O4 — CID 2645254

About [2-oxo-2-(pentan-3-ylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

[2-oxo-2-(pentan-3-ylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (PubChem CID 2645254) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(pentan-3-ylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
• PubChem CID: 2645254
• Molecular Formula: C21H27N3O4
• Molecular Weight: 385.46 g/mol
• Exact Mass: 385.20
• IUPAC Name: [2-oxo-2-(pentan-3-ylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
• SMILES: CCC(CC)NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
• InChI: InChI=1S/C21H27N3O4/c1-3-15(4-2)22-19(25)13-28-21(27)14-9-10-16-17(12-14)23-18-8-6-5-7-11-24(18)20(16)26/h9-10,12,15H,3-8,11,13H2,1-2H3,(H,22,25)
• InChIKey: FGVDNBKTZLGIEY-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.46
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?

The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (CID 2645254) is [2-oxo-2-(pentan-3-ylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.

What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?

The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is CCC(CC)NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3.

What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?

The InChIKey is FGVDNBKTZLGIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-3-15(4-2)22-19(25)13-28-21(27)14-9-10-16-17(12-14)23-18-8-6-5-7-11-24(18)20(16)26/h9-10,12,15H,3-8,11,13H2,1-2H3,(H,22,25).

What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?

[2-oxo-2-(pentan-3-ylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 2645254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).