9'-bromo-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione

C17H18BrNO5 — CID 4874615

IUPAC9'-bromo-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione
SMILESCC1(C)OC(=O)C2(Cc3ccc(Br)cc3N3CCOCC32)C(=O)O1
InChIInChI=1S/C17H18BrNO5/c1-16(2)23-14(20)17(15(21)24-16)8-10-3-4-11(18)7-12(10)19-5-6-22-9-13(17)19/h3-4,7,13H,5-6,8-9H2,1-2H3
InChIKeyITCXFEKPNBPJPF-UHFFFAOYSA-N
MW396.24 g/mol
LogP2.03
Rot. Bonds

About 9'-bromo-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione

9'-bromo-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione (PubChem CID 4874615) has the molecular formula C17H18BrNO5 and a molecular weight of 396.24 g/mol. Its IUPAC name is 9'-bromo-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione.

Molecular Properties

Compound Name9'-bromo-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione
PubChem CID4874615
Molecular FormulaC17H18BrNO5
Molecular Weight396.24 g/mol
Exact Mass395.04
IUPAC Name9'-bromo-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione
SMILESCC1(C)OC(=O)C2(Cc3ccc(Br)cc3N3CCOCC32)C(=O)O1
InChIInChI=1S/C17H18BrNO5/c1-16(2)23-14(20)17(15(21)24-16)8-10-3-4-11(18)7-12(10)19-5-6-22-9-13(17)19/h3-4,7,13H,5-6,8-9H2,1-2H3
InChIKeyITCXFEKPNBPJPF-UHFFFAOYSA-N
XLogP2.03
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9'-bromo-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione?
The IUPAC name of 9'-bromo-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione (CID 4874615) is 9'-bromo-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione.
What is the SMILES notation for 9'-bromo-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione?
The canonical SMILES for 9'-bromo-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione is CC1(C)OC(=O)C2(Cc3ccc(Br)cc3N3CCOCC32)C(=O)O1.
What is the InChIKey of 9'-bromo-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione?
The InChIKey is ITCXFEKPNBPJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO5/c1-16(2)23-14(20)17(15(21)24-16)8-10-3-4-11(18)7-12(10)19-5-6-22-9-13(17)19/h3-4,7,13H,5-6,8-9H2,1-2H3.
What are the key properties of 9'-bromo-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione?
9'-bromo-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione has a molecular weight of 396.24 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-bromo-2,2-dimethylspiro[1,3-dioxane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-4,6-dione is sourced from PubChem (CID 4874615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).