6-bromo-7-fluoro-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;1-(8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,3-dione

C26H24Br2F2N2O5 — CID 157174443

IUPAC6-bromo-7-fluoro-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;1-(8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1c2ccc(F)c(Br)c2OCC1C.Cc1cc(=O)n2c3c(c(Br)c(F)cc13)OCC2C
InChIInChI=1S/C13H13BrFNO3.C13H11BrFNO2/c1-7-6-19-13-10(4-3-9(15)12(13)14)16(7)11(18)5-8(2)17;1-6-3-10(17)16-7(2)5-18-13-11(14)9(15)4-8(6)12(13)16/h3-4,7H,5-6H2,1-2H3;3-4,7H,5H2,1-2H3
InChIKeyANVOWNUYLCGWGH-UHFFFAOYSA-N
MW642.29 g/mol
LogP5.85
Rot. Bonds2

About 6-bromo-7-fluoro-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;1-(8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,3-dione

6-bromo-7-fluoro-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;1-(8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,3-dione (PubChem CID 157174443) has the molecular formula C26H24Br2F2N2O5 and a molecular weight of 642.29 g/mol. Its IUPAC name is 6-bromo-7-fluoro-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;1-(8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,3-dione.

Molecular Properties

Compound Name6-bromo-7-fluoro-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;1-(8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,3-dione
PubChem CID157174443
Molecular FormulaC26H24Br2F2N2O5
Molecular Weight642.29 g/mol
Exact Mass640.00
IUPAC Name6-bromo-7-fluoro-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;1-(8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1c2ccc(F)c(Br)c2OCC1C.Cc1cc(=O)n2c3c(c(Br)c(F)cc13)OCC2C
InChIInChI=1S/C13H13BrFNO3.C13H11BrFNO2/c1-7-6-19-13-10(4-3-9(15)12(13)14)16(7)11(18)5-8(2)17;1-6-3-10(17)16-7(2)5-18-13-11(14)9(15)4-8(6)12(13)16/h3-4,7H,5-6H2,1-2H3;3-4,7H,5H2,1-2H3
InChIKeyANVOWNUYLCGWGH-UHFFFAOYSA-N
XLogP5.85
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.29
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-bromo-7-fluoro-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;1-(8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-fluoro-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;1-(8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,3-dione?
The IUPAC name of 6-bromo-7-fluoro-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;1-(8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,3-dione (CID 157174443) is 6-bromo-7-fluoro-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;1-(8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,3-dione.
What is the SMILES notation for 6-bromo-7-fluoro-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;1-(8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,3-dione?
The canonical SMILES for 6-bromo-7-fluoro-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;1-(8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,3-dione is CC(=O)CC(=O)N1c2ccc(F)c(Br)c2OCC1C.Cc1cc(=O)n2c3c(c(Br)c(F)cc13)OCC2C.
What is the InChIKey of 6-bromo-7-fluoro-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;1-(8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,3-dione?
The InChIKey is ANVOWNUYLCGWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3.C13H11BrFNO2/c1-7-6-19-13-10(4-3-9(15)12(13)14)16(7)11(18)5-8(2)17;1-6-3-10(17)16-7(2)5-18-13-11(14)9(15)4-8(6)12(13)16/h3-4,7H,5-6H2,1-2H3;3-4,7H,5H2,1-2H3.
What are the key properties of 6-bromo-7-fluoro-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;1-(8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,3-dione?
6-bromo-7-fluoro-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;1-(8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,3-dione has a molecular weight of 642.29 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;1-(8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,3-dione is sourced from PubChem (CID 157174443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).