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

C23H21ClN4O6 — CID 4871089

IUPAC1-(3-chlorophenyl)-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
SMILESCC1CN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)C2C(C)O1
InChIInChI=1S/C23H21ClN4O6/c1-12-11-26-18-7-6-17(28(32)33)8-14(18)10-23(19(26)13(2)34-12)20(29)25-22(31)27(21(23)30)16-5-3-4-15(24)9-16/h3-9,12-13,19H,10-11H2,1-2H3,(H,25,29,31)
InChIKeyYUIRQXJSEOGENO-UHFFFAOYSA-N
MW484.90 g/mol
LogP3.06
Rot. Bonds2

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

1-(3-chlorophenyl)-2',4'-dimethyl-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 4871089) has the molecular formula C23H21ClN4O6 and a molecular weight of 484.90 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2',4'-dimethyl-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 Name1-(3-chlorophenyl)-2',4'-dimethyl-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 CID4871089
Molecular FormulaC23H21ClN4O6
Molecular Weight484.90 g/mol
Exact Mass484.11
IUPAC Name1-(3-chlorophenyl)-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
SMILESCC1CN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)C2C(C)O1
InChIInChI=1S/C23H21ClN4O6/c1-12-11-26-18-7-6-17(28(32)33)8-14(18)10-23(19(26)13(2)34-12)20(29)25-22(31)27(21(23)30)16-5-3-4-15(24)9-16/h3-9,12-13,19H,10-11H2,1-2H3,(H,25,29,31)
InChIKeyYUIRQXJSEOGENO-UHFFFAOYSA-N
XLogP3.06
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.90
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2',4'-dimethyl-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 1-(3-chlorophenyl)-2',4'-dimethyl-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 4871089) is 1-(3-chlorophenyl)-2',4'-dimethyl-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 1-(3-chlorophenyl)-2',4'-dimethyl-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 1-(3-chlorophenyl)-2',4'-dimethyl-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 CC1CN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)C2C(C)O1.
What is the InChIKey of 1-(3-chlorophenyl)-2',4'-dimethyl-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 YUIRQXJSEOGENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O6/c1-12-11-26-18-7-6-17(28(32)33)8-14(18)10-23(19(26)13(2)34-12)20(29)25-22(31)27(21(23)30)16-5-3-4-15(24)9-16/h3-9,12-13,19H,10-11H2,1-2H3,(H,25,29,31).
What are the key properties of 1-(3-chlorophenyl)-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
1-(3-chlorophenyl)-2',4'-dimethyl-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 484.90 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2',4'-dimethyl-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 4871089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).