(4'aR,5S)-1-(4-fluorophenyl)-8'-nitro-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C25H20FN7O5 — CID 100863493

About (4'aR,5S)-1-(4-fluorophenyl)-8'-nitro-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

(4'aR,5S)-1-(4-fluorophenyl)-8'-nitro-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 100863493) has the molecular formula C25H20FN7O5 and a molecular weight of 517.48 g/mol. Its IUPAC name is (4'aR,5S)-1-(4-fluorophenyl)-8'-nitro-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

• Compound Name: (4'aR,5S)-1-(4-fluorophenyl)-8'-nitro-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• PubChem CID: 100863493
• Molecular Formula: C25H20FN7O5
• Molecular Weight: 517.48 g/mol
• Exact Mass: 517.15
• IUPAC Name: (4'aR,5S)-1-(4-fluorophenyl)-8'-nitro-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• SMILES: O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ncccn4)C[C@H]32)C(=O)N1c1ccc(F)cc1
• InChI: InChI=1S/C25H20FN7O5/c26-16-2-4-17(5-3-16)32-22(35)25(21(34)29-24(32)36)13-15-12-18(33(37)38)6-7-19(15)31-11-10-30(14-20(25)31)23-27-8-1-9-28-23/h1-9,12,20H,10-11,13-14H2,(H,29,34,36)/t20-,25-/m0/s1
• InChIKey: JBWXWSGRQSHLLH-CPJSRVTESA-N
• XLogP: 2.04
• TPSA: 141.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.48
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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'aR,5S)-1-(4-fluorophenyl)-8'-nitro-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The IUPAC name of (4'aR,5S)-1-(4-fluorophenyl)-8'-nitro-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 100863493) is (4'aR,5S)-1-(4-fluorophenyl)-8'-nitro-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

What is the SMILES notation for (4'aR,5S)-1-(4-fluorophenyl)-8'-nitro-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The canonical SMILES for (4'aR,5S)-1-(4-fluorophenyl)-8'-nitro-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ncccn4)C[C@H]32)C(=O)N1c1ccc(F)cc1.

What is the InChIKey of (4'aR,5S)-1-(4-fluorophenyl)-8'-nitro-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The InChIKey is JBWXWSGRQSHLLH-CPJSRVTESA-N. The full InChI is InChI=1S/C25H20FN7O5/c26-16-2-4-17(5-3-16)32-22(35)25(21(34)29-24(32)36)13-15-12-18(33(37)38)6-7-19(15)31-11-10-30(14-20(25)31)23-27-8-1-9-28-23/h1-9,12,20H,10-11,13-14H2,(H,29,34,36)/t20-,25-/m0/s1.

What are the key properties of (4'aR,5S)-1-(4-fluorophenyl)-8'-nitro-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

(4'aR,5S)-1-(4-fluorophenyl)-8'-nitro-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione has a molecular weight of 517.48 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4'aR,5S)-1-(4-fluorophenyl)-8'-nitro-3'-pyrimidin-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 100863493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).