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

C21H25N3O4 — CID 2644754

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

[2-(cyclopentylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (PubChem CID 2644754) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is [2-(cyclopentylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

• Compound Name: [2-(cyclopentylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
• PubChem CID: 2644754
• Molecular Formula: C21H25N3O4
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.18
• IUPAC Name: [2-(cyclopentylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
• SMILES: O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)NC1CCCC1
• InChI: InChI=1S/C21H25N3O4/c25-19(22-15-6-3-4-7-15)13-28-21(27)14-9-10-16-17(12-14)23-18-8-2-1-5-11-24(18)20(16)26/h9-10,12,15H,1-8,11,13H2,(H,22,25)
• InChIKey: LLYVGZYXOYVLJO-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (CID 2644754) is [2-(cyclopentylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.

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

The canonical SMILES for [2-(cyclopentylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)NC1CCCC1.

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

The InChIKey is LLYVGZYXOYVLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c25-19(22-15-6-3-4-7-15)13-28-21(27)14-9-10-16-17(12-14)23-18-8-2-1-5-11-24(18)20(16)26/h9-10,12,15H,1-8,11,13H2,(H,22,25).

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

[2-(cyclopentylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(cyclopentylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 2644754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).