(4'aR)-8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C23H24FN5O3 — CID 7011692

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

(4'aR)-8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 7011692) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is (4'aR)-8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[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)-8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• PubChem CID: 7011692
• Molecular Formula: C23H24FN5O3
• Molecular Weight: 437.48 g/mol
• Exact Mass: 437.19
• IUPAC Name: (4'aR)-8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• SMILES: CN1C(=O)N(C)C(=O)C2(Cc3cc(N)ccc3N3CCN(c4ccccc4F)C[C@H]32)C1=O
• InChI: InChI=1S/C23H24FN5O3/c1-26-20(30)23(21(31)27(2)22(26)32)12-14-11-15(25)7-8-17(14)29-10-9-28(13-19(23)29)18-6-4-3-5-16(18)24/h3-8,11,19H,9-10,12-13,25H2,1-2H3/t19-/m0/s1
• InChIKey: HDCQCUNQDDNREQ-IBGZPJMESA-N
• XLogP: 1.70
• TPSA: 90.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.48
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4'aR)-8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[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)-8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 7011692) is (4'aR)-8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[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)-8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[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)-8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is CN1C(=O)N(C)C(=O)C2(Cc3cc(N)ccc3N3CCN(c4ccccc4F)C[C@H]32)C1=O.

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

The InChIKey is HDCQCUNQDDNREQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24FN5O3/c1-26-20(30)23(21(31)27(2)22(26)32)12-14-11-15(25)7-8-17(14)29-10-9-28(13-19(23)29)18-6-4-3-5-16(18)24/h3-8,11,19H,9-10,12-13,25H2,1-2H3/t19-/m0/s1.

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

(4'aR)-8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[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 437.48 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4'aR)-8'-amino-3'-(2-fluorophenyl)-1,3-dimethylspiro[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 7011692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).