(4'aR,5S)-1-benzyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

C22H20N4O6 — CID 100887014

About (4'aR,5S)-1-benzyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

(4'aR,5S)-1-benzyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (PubChem CID 100887014) has the molecular formula C22H20N4O6 and a molecular weight of 436.42 g/mol. Its IUPAC name is (4'aR,5S)-1-benzyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione.

Molecular Properties

• Compound Name: (4'aR,5S)-1-benzyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
• PubChem CID: 100887014
• Molecular Formula: C22H20N4O6
• Molecular Weight: 436.42 g/mol
• Exact Mass: 436.14
• IUPAC Name: (4'aR,5S)-1-benzyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
• SMILES: O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C22H20N4O6/c27-19-22(20(28)25(21(29)23-19)12-14-4-2-1-3-5-14)11-15-10-16(26(30)31)6-7-17(15)24-8-9-32-13-18(22)24/h1-7,10,18H,8-9,11-13H2,(H,23,27,29)/t18-,22-/m0/s1
• InChIKey: OMAILDRIPQYTJF-AVRDEDQJSA-N
• XLogP: 1.62
• TPSA: 122.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.42
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-benzyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?

The IUPAC name of (4'aR,5S)-1-benzyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (CID 100887014) is (4'aR,5S)-1-benzyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione.

What is the SMILES notation for (4'aR,5S)-1-benzyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?

The canonical SMILES for (4'aR,5S)-1-benzyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione is O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C(=O)N1Cc1ccccc1.

What is the InChIKey of (4'aR,5S)-1-benzyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?

The InChIKey is OMAILDRIPQYTJF-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H20N4O6/c27-19-22(20(28)25(21(29)23-19)12-14-4-2-1-3-5-14)11-15-10-16(26(30)31)6-7-17(15)24-8-9-32-13-18(22)24/h1-7,10,18H,8-9,11-13H2,(H,23,27,29)/t18-,22-/m0/s1.

What are the key properties of (4'aR,5S)-1-benzyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?

(4'aR,5S)-1-benzyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione has a molecular weight of 436.42 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4'aR,5S)-1-benzyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 100887014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).