3,10-dibromo-1-fluoro-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine

C21H15Br2FN2OS — CID 90292270

IUPAC3,10-dibromo-1-fluoro-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCCCc1ncc(C2Oc3cc(Br)cc(F)c3-c3cc4cc(Br)ccc4n32)s1
InChIInChI=1S/C21H15Br2FN2OS/c1-2-3-19-25-10-18(28-19)21-26-15-5-4-12(22)6-11(15)7-16(26)20-14(24)8-13(23)9-17(20)27-21/h4-10,21H,2-3H2,1H3
InChIKeyWPPDOVNXUARALJ-UHFFFAOYSA-N
MW522.24 g/mol
LogP7.32
Rot. Bonds3

About 3,10-dibromo-1-fluoro-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine

3,10-dibromo-1-fluoro-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 90292270) has the molecular formula C21H15Br2FN2OS and a molecular weight of 522.24 g/mol. Its IUPAC name is 3,10-dibromo-1-fluoro-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name3,10-dibromo-1-fluoro-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID90292270
Molecular FormulaC21H15Br2FN2OS
Molecular Weight522.24 g/mol
Exact Mass519.93
IUPAC Name3,10-dibromo-1-fluoro-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCCCc1ncc(C2Oc3cc(Br)cc(F)c3-c3cc4cc(Br)ccc4n32)s1
InChIInChI=1S/C21H15Br2FN2OS/c1-2-3-19-25-10-18(28-19)21-26-15-5-4-12(22)6-11(15)7-16(26)20-14(24)8-13(23)9-17(20)27-21/h4-10,21H,2-3H2,1H3
InChIKeyWPPDOVNXUARALJ-UHFFFAOYSA-N
XLogP7.32
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.24
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,10-dibromo-1-fluoro-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of 3,10-dibromo-1-fluoro-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine (CID 90292270) is 3,10-dibromo-1-fluoro-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine.
What is the SMILES notation for 3,10-dibromo-1-fluoro-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for 3,10-dibromo-1-fluoro-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine is CCCc1ncc(C2Oc3cc(Br)cc(F)c3-c3cc4cc(Br)ccc4n32)s1.
What is the InChIKey of 3,10-dibromo-1-fluoro-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is WPPDOVNXUARALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Br2FN2OS/c1-2-3-19-25-10-18(28-19)21-26-15-5-4-12(22)6-11(15)7-16(26)20-14(24)8-13(23)9-17(20)27-21/h4-10,21H,2-3H2,1H3.
What are the key properties of 3,10-dibromo-1-fluoro-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
3,10-dibromo-1-fluoro-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 522.24 g/mol, XLogP of 7.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dibromo-1-fluoro-6-(2-propyl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 90292270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).