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

C22H20N4O7 — CID 100890140

About (4'aR,5S)-1-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 100890140) has the molecular formula C22H20N4O7 and a molecular weight of 452.42 g/mol. Its IUPAC name is (4'aR,5S)-1-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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: 100890140
• Molecular Formula: C22H20N4O7
• Molecular Weight: 452.42 g/mol
• Exact Mass: 452.13
• IUPAC Name: (4'aR,5S)-1-(2-methoxyphenyl)-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: COc1ccccc1N1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C1=O
• InChI: InChI=1S/C22H20N4O7/c1-32-17-5-3-2-4-16(17)25-20(28)22(19(27)23-21(25)29)11-13-10-14(26(30)31)6-7-15(13)24-8-9-33-12-18(22)24/h2-7,10,18H,8-9,11-12H2,1H3,(H,23,27,29)/t18-,22-/m0/s1
• InChIKey: BFJHALXEYKVZAA-AVRDEDQJSA-N
• XLogP: 1.63
• TPSA: 131.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.42
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 100890140) is (4'aR,5S)-1-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 COc1ccccc1N1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C1=O.

What is the InChIKey of (4'aR,5S)-1-(2-methoxyphenyl)-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 BFJHALXEYKVZAA-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H20N4O7/c1-32-17-5-3-2-4-16(17)25-20(28)22(19(27)23-21(25)29)11-13-10-14(26(30)31)6-7-15(13)24-8-9-33-12-18(22)24/h2-7,10,18H,8-9,11-12H2,1H3,(H,23,27,29)/t18-,22-/m0/s1.

What are the key properties of (4'aR,5S)-1-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 452.42 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4'aR,5S)-1-(2-methoxyphenyl)-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 100890140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).