[2-(tert-butylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

C20H25N3O4 — CID 2645249

About [2-(tert-butylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

[2-(tert-butylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (PubChem CID 2645249) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

• Compound Name: [2-(tert-butylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
• PubChem CID: 2645249
• Molecular Formula: C20H25N3O4
• Molecular Weight: 371.44 g/mol
• Exact Mass: 371.18
• IUPAC Name: [2-(tert-butylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
• SMILES: CC(C)(C)NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
• InChI: InChI=1S/C20H25N3O4/c1-20(2,3)22-17(24)12-27-19(26)13-8-9-14-15(11-13)21-16-7-5-4-6-10-23(16)18(14)25/h8-9,11H,4-7,10,12H2,1-3H3,(H,22,24)
• InChIKey: XNKJUIQFJAAMHO-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.44
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (CID 2645249) is [2-(tert-butylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.

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

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

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

The InChIKey is XNKJUIQFJAAMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-20(2,3)22-17(24)12-27-19(26)13-8-9-14-15(11-13)21-16-7-5-4-6-10-23(16)18(14)25/h8-9,11H,4-7,10,12H2,1-3H3,(H,22,24).

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

[2-(tert-butylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(tert-butylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 2645249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).