2-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile

C30H29FN6O3 — CID 42800980

About 2-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile

2-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile (PubChem CID 42800980) has the molecular formula C30H29FN6O3 and a molecular weight of 540.60 g/mol. Its IUPAC name is 2-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile
• PubChem CID: 42800980
• Molecular Formula: C30H29FN6O3
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.23
• IUPAC Name: 2-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile
• SMILES: N#Cc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3CC(C(=O)N3CCN(c4ccccc4F)CC3)C2C1
• InChI: InChI=1S/C30H29FN6O3/c31-25-6-2-4-8-28(25)33-11-13-34(14-12-33)30(38)24-18-22-17-23(37(39)40)9-10-27(22)36-16-15-35(20-29(24)36)26-7-3-1-5-21(26)19-32/h1-10,17,24,29H,11-16,18,20H2
• InChIKey: BAFKNXUPSKEELD-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 96.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile?

The IUPAC name of 2-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile (CID 42800980) is 2-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile.

What is the SMILES notation for 2-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile?

The canonical SMILES for 2-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile is N#Cc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3CC(C(=O)N3CCN(c4ccccc4F)CC3)C2C1.

What is the InChIKey of 2-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile?

The InChIKey is BAFKNXUPSKEELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O3/c31-25-6-2-4-8-28(25)33-11-13-34(14-12-33)30(38)24-18-22-17-23(37(39)40)9-10-27(22)36-16-15-35(20-29(24)36)26-7-3-1-5-21(26)19-32/h1-10,17,24,29H,11-16,18,20H2.

What are the key properties of 2-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile?

2-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile has a molecular weight of 540.60 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile is sourced from PubChem (CID 42800980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).