2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide

C25H26ClN5O3 — CID 20873181

About 2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide

2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide (PubChem CID 20873181) has the molecular formula C25H26ClN5O3 and a molecular weight of 479.97 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide
• PubChem CID: 20873181
• Molecular Formula: C25H26ClN5O3
• Molecular Weight: 479.97 g/mol
• Exact Mass: 479.17
• IUPAC Name: 2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide
• SMILES: O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)C(=O)N1CCN(c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C25H26ClN5O3/c26-17-5-4-6-19(15-17)29-11-13-30(14-12-29)25(34)23(32)27-18-8-9-21-20(16-18)24(33)31-10-3-1-2-7-22(31)28-21/h4-6,8-9,15-16H,1-3,7,10-14H2,(H,27,32)
• InChIKey: MSZASTWEVDWIHE-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.97
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide?

The IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide (CID 20873181) is 2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide.

What is the SMILES notation for 2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide?

The canonical SMILES for 2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide is O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)C(=O)N1CCN(c2cccc(Cl)c2)CC1.

What is the InChIKey of 2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide?

The InChIKey is MSZASTWEVDWIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3/c26-17-5-4-6-19(15-17)29-11-13-30(14-12-29)25(34)23(32)27-18-8-9-21-20(16-18)24(33)31-10-3-1-2-7-22(31)28-21/h4-6,8-9,15-16H,1-3,7,10-14H2,(H,27,32).

What are the key properties of 2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide?

2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide has a molecular weight of 479.97 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)acetamide is sourced from PubChem (CID 20873181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).