[4-(2-fluorophenyl)piperazin-1-yl]-(8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)methanone

C28H29FN6O3 — CID 42800957

About [4-(2-fluorophenyl)piperazin-1-yl]-(8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)methanone

[4-(2-fluorophenyl)piperazin-1-yl]-(8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)methanone (PubChem CID 42800957) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is [4-(2-fluorophenyl)piperazin-1-yl]-(8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)methanone.

Molecular Properties

• Compound Name: [4-(2-fluorophenyl)piperazin-1-yl]-(8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)methanone
• PubChem CID: 42800957
• Molecular Formula: C28H29FN6O3
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.23
• IUPAC Name: [4-(2-fluorophenyl)piperazin-1-yl]-(8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)methanone
• SMILES: O=C(C1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccn3)CC12)N1CCN(c2ccccc2F)CC1
• InChI: InChI=1S/C28H29FN6O3/c29-23-5-1-2-6-25(23)31-11-13-32(14-12-31)28(36)22-18-20-17-21(35(37)38)8-9-24(20)34-16-15-33(19-26(22)34)27-7-3-4-10-30-27/h1-10,17,22,26H,11-16,18-19H2
• InChIKey: BTBGDIKEMJGOGO-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 86.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	3.35
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 [4-(2-fluorophenyl)piperazin-1-yl]-(8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)methanone?

The IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-(8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)methanone (CID 42800957) is [4-(2-fluorophenyl)piperazin-1-yl]-(8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)methanone.

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

The canonical SMILES for [4-(2-fluorophenyl)piperazin-1-yl]-(8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)methanone is O=C(C1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccn3)CC12)N1CCN(c2ccccc2F)CC1.

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

The InChIKey is BTBGDIKEMJGOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O3/c29-23-5-1-2-6-25(23)31-11-13-32(14-12-31)28(36)22-18-20-17-21(35(37)38)8-9-24(20)34-16-15-33(19-26(22)34)27-7-3-4-10-30-27/h1-10,17,22,26H,11-16,18-19H2.

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

[4-(2-fluorophenyl)piperazin-1-yl]-(8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)methanone has a molecular weight of 516.58 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-fluorophenyl)piperazin-1-yl]-(8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)methanone is sourced from PubChem (CID 42800957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).