7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine

C17H14BrFN2O3 — CID 67382599

IUPAC7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine
SMILESCOc1cc(F)c2c(c1)C1(CCN=C(N)O1)c1cc(Br)ccc1O2
InChIInChI=1S/C17H14BrFN2O3/c1-22-10-7-12-15(13(19)8-10)23-14-3-2-9(18)6-11(14)17(12)4-5-21-16(20)24-17/h2-3,6-8H,4-5H2,1H3,(H2,20,21)
InChIKeyCPFZCUQGVALEBP-UHFFFAOYSA-N
MW393.21 g/mol
LogP3.68
Rot. Bonds1

About 7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine

7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine (PubChem CID 67382599) has the molecular formula C17H14BrFN2O3 and a molecular weight of 393.21 g/mol. Its IUPAC name is 7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine.

Molecular Properties

Compound Name7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine
PubChem CID67382599
Molecular FormulaC17H14BrFN2O3
Molecular Weight393.21 g/mol
Exact Mass392.02
IUPAC Name7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine
SMILESCOc1cc(F)c2c(c1)C1(CCN=C(N)O1)c1cc(Br)ccc1O2
InChIInChI=1S/C17H14BrFN2O3/c1-22-10-7-12-15(13(19)8-10)23-14-3-2-9(18)6-11(14)17(12)4-5-21-16(20)24-17/h2-3,6-8H,4-5H2,1H3,(H2,20,21)
InChIKeyCPFZCUQGVALEBP-UHFFFAOYSA-N
XLogP3.68
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.21
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine?
The IUPAC name of 7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine (CID 67382599) is 7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine.
What is the SMILES notation for 7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine?
The canonical SMILES for 7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine is COc1cc(F)c2c(c1)C1(CCN=C(N)O1)c1cc(Br)ccc1O2.
What is the InChIKey of 7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine?
The InChIKey is CPFZCUQGVALEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O3/c1-22-10-7-12-15(13(19)8-10)23-14-3-2-9(18)6-11(14)17(12)4-5-21-16(20)24-17/h2-3,6-8H,4-5H2,1H3,(H2,20,21).
What are the key properties of 7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine?
7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine has a molecular weight of 393.21 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-bromo-4'-fluoro-2'-methoxyspiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine is sourced from PubChem (CID 67382599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).