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

C22H17Br2FN2OS — CID 90298104

IUPAC3,10-dibromo-1-fluoro-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCC(C)Cc1ncc(C2Oc3cc(Br)cc(F)c3-c3cc4cc(Br)ccc4n32)s1
InChIInChI=1S/C22H17Br2FN2OS/c1-11(2)5-20-26-10-19(29-20)22-27-16-4-3-13(23)6-12(16)7-17(27)21-15(25)8-14(24)9-18(21)28-22/h3-4,6-11,22H,5H2,1-2H3
InChIKeyDSAWYXGSTNLUDX-UHFFFAOYSA-N
MW536.26 g/mol
LogP7.57
Rot. Bonds3

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

3,10-dibromo-1-fluoro-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 90298104) has the molecular formula C22H17Br2FN2OS and a molecular weight of 536.26 g/mol. Its IUPAC name is 3,10-dibromo-1-fluoro-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name3,10-dibromo-1-fluoro-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID90298104
Molecular FormulaC22H17Br2FN2OS
Molecular Weight536.26 g/mol
Exact Mass533.94
IUPAC Name3,10-dibromo-1-fluoro-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCC(C)Cc1ncc(C2Oc3cc(Br)cc(F)c3-c3cc4cc(Br)ccc4n32)s1
InChIInChI=1S/C22H17Br2FN2OS/c1-11(2)5-20-26-10-19(29-20)22-27-16-4-3-13(23)6-12(16)7-17(27)21-15(25)8-14(24)9-18(21)28-22/h3-4,6-11,22H,5H2,1-2H3
InChIKeyDSAWYXGSTNLUDX-UHFFFAOYSA-N
XLogP7.57
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.26
LogP ≤ 57.57
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-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of 3,10-dibromo-1-fluoro-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine (CID 90298104) is 3,10-dibromo-1-fluoro-6-[2-(2-methylpropyl)-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-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for 3,10-dibromo-1-fluoro-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine is CC(C)Cc1ncc(C2Oc3cc(Br)cc(F)c3-c3cc4cc(Br)ccc4n32)s1.
What is the InChIKey of 3,10-dibromo-1-fluoro-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is DSAWYXGSTNLUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Br2FN2OS/c1-11(2)5-20-26-10-19(29-20)22-27-16-4-3-13(23)6-12(16)7-17(27)21-15(25)8-14(24)9-18(21)28-22/h3-4,6-11,22H,5H2,1-2H3.
What are the key properties of 3,10-dibromo-1-fluoro-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
3,10-dibromo-1-fluoro-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 536.26 g/mol, XLogP of 7.57, 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-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 90298104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).