(4'aS,5R)-10'-fluoro-1-methyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C22H21FN4O3 — CID 92823779

About (4'aS,5R)-10'-fluoro-1-methyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

(4'aS,5R)-10'-fluoro-1-methyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 92823779) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is (4'aS,5R)-10'-fluoro-1-methyl-3'-phenylspiro[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'aS,5R)-10'-fluoro-1-methyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• PubChem CID: 92823779
• Molecular Formula: C22H21FN4O3
• Molecular Weight: 408.43 g/mol
• Exact Mass: 408.16
• IUPAC Name: (4'aS,5R)-10'-fluoro-1-methyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
• SMILES: CN1C(=O)NC(=O)[C@]2(Cc3cccc(F)c3N3CCN(c4ccccc4)C[C@@H]32)C1=O
• InChI: InChI=1S/C22H21FN4O3/c1-25-20(29)22(19(28)24-21(25)30)12-14-6-5-9-16(23)18(14)27-11-10-26(13-17(22)27)15-7-3-2-4-8-15/h2-9,17H,10-13H2,1H3,(H,24,28,30)/t17-,22-/m1/s1
• InChIKey: SOYWAMFBKXZBQF-VGOFRKELSA-N
• XLogP: 1.77
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.43
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4'aS,5R)-10'-fluoro-1-methyl-3'-phenylspiro[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'aS,5R)-10'-fluoro-1-methyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 92823779) is (4'aS,5R)-10'-fluoro-1-methyl-3'-phenylspiro[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'aS,5R)-10'-fluoro-1-methyl-3'-phenylspiro[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'aS,5R)-10'-fluoro-1-methyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is CN1C(=O)NC(=O)[C@]2(Cc3cccc(F)c3N3CCN(c4ccccc4)C[C@@H]32)C1=O.

What is the InChIKey of (4'aS,5R)-10'-fluoro-1-methyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

The InChIKey is SOYWAMFBKXZBQF-VGOFRKELSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-25-20(29)22(19(28)24-21(25)30)12-14-6-5-9-16(23)18(14)27-11-10-26(13-17(22)27)15-7-3-2-4-8-15/h2-9,17H,10-13H2,1H3,(H,24,28,30)/t17-,22-/m1/s1.

What are the key properties of (4'aS,5R)-10'-fluoro-1-methyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?

(4'aS,5R)-10'-fluoro-1-methyl-3'-phenylspiro[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 408.43 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4'aS,5R)-10'-fluoro-1-methyl-3'-phenylspiro[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 92823779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).