3,10-dibromo-6-(2-cyclopropyl-1,3-thiazol-4-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine

C21H13Br2FN2OS — CID 90292299

IUPAC3,10-dibromo-6-(2-cyclopropyl-1,3-thiazol-4-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine
SMILESFc1cc(Br)cc2c1-c1cc3cc(Br)ccc3n1C(c1csc(C3CC3)n1)O2
InChIInChI=1S/C21H13Br2FN2OS/c22-12-3-4-16-11(5-12)6-17-19-14(24)7-13(23)8-18(19)27-21(26(16)17)15-9-28-20(25-15)10-1-2-10/h3-10,21H,1-2H2
InChIKeyFXKYBGDWWLKIGN-UHFFFAOYSA-N
MW520.22 g/mol
LogP7.25
Rot. Bonds2

About 3,10-dibromo-6-(2-cyclopropyl-1,3-thiazol-4-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine

3,10-dibromo-6-(2-cyclopropyl-1,3-thiazol-4-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 90292299) has the molecular formula C21H13Br2FN2OS and a molecular weight of 520.22 g/mol. Its IUPAC name is 3,10-dibromo-6-(2-cyclopropyl-1,3-thiazol-4-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name3,10-dibromo-6-(2-cyclopropyl-1,3-thiazol-4-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID90292299
Molecular FormulaC21H13Br2FN2OS
Molecular Weight520.22 g/mol
Exact Mass517.91
IUPAC Name3,10-dibromo-6-(2-cyclopropyl-1,3-thiazol-4-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine
SMILESFc1cc(Br)cc2c1-c1cc3cc(Br)ccc3n1C(c1csc(C3CC3)n1)O2
InChIInChI=1S/C21H13Br2FN2OS/c22-12-3-4-16-11(5-12)6-17-19-14(24)7-13(23)8-18(19)27-21(26(16)17)15-9-28-20(25-15)10-1-2-10/h3-10,21H,1-2H2
InChIKeyFXKYBGDWWLKIGN-UHFFFAOYSA-N
XLogP7.25
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.22
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,10-dibromo-6-(2-cyclopropyl-1,3-thiazol-4-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of 3,10-dibromo-6-(2-cyclopropyl-1,3-thiazol-4-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine (CID 90292299) is 3,10-dibromo-6-(2-cyclopropyl-1,3-thiazol-4-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine.
What is the SMILES notation for 3,10-dibromo-6-(2-cyclopropyl-1,3-thiazol-4-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for 3,10-dibromo-6-(2-cyclopropyl-1,3-thiazol-4-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine is Fc1cc(Br)cc2c1-c1cc3cc(Br)ccc3n1C(c1csc(C3CC3)n1)O2.
What is the InChIKey of 3,10-dibromo-6-(2-cyclopropyl-1,3-thiazol-4-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is FXKYBGDWWLKIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Br2FN2OS/c22-12-3-4-16-11(5-12)6-17-19-14(24)7-13(23)8-18(19)27-21(26(16)17)15-9-28-20(25-15)10-1-2-10/h3-10,21H,1-2H2.
What are the key properties of 3,10-dibromo-6-(2-cyclopropyl-1,3-thiazol-4-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine?
3,10-dibromo-6-(2-cyclopropyl-1,3-thiazol-4-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 520.22 g/mol, XLogP of 7.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dibromo-6-(2-cyclopropyl-1,3-thiazol-4-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 90292299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).