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

C22H11Br2FN4OS — CID 90292288

IUPAC3,10-dibromo-1-fluoro-6-(2-pyrazin-2-yl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine
SMILESFc1cc(Br)cc2c1-c1cc3cc(Br)ccc3n1C(c1cnc(-c3cnccn3)s1)O2
InChIInChI=1S/C22H11Br2FN4OS/c23-12-1-2-16-11(5-12)6-17-20-14(25)7-13(24)8-18(20)30-22(29(16)17)19-10-28-21(31-19)15-9-26-3-4-27-15/h1-10,22H
InChIKeySMQRGXRIQMVOIE-UHFFFAOYSA-N
MW558.23 g/mol
LogP6.83
Rot. Bonds2

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

3,10-dibromo-1-fluoro-6-(2-pyrazin-2-yl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 90292288) has the molecular formula C22H11Br2FN4OS and a molecular weight of 558.23 g/mol. Its IUPAC name is 3,10-dibromo-1-fluoro-6-(2-pyrazin-2-yl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name3,10-dibromo-1-fluoro-6-(2-pyrazin-2-yl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID90292288
Molecular FormulaC22H11Br2FN4OS
Molecular Weight558.23 g/mol
Exact Mass555.90
IUPAC Name3,10-dibromo-1-fluoro-6-(2-pyrazin-2-yl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine
SMILESFc1cc(Br)cc2c1-c1cc3cc(Br)ccc3n1C(c1cnc(-c3cnccn3)s1)O2
InChIInChI=1S/C22H11Br2FN4OS/c23-12-1-2-16-11(5-12)6-17-20-14(25)7-13(24)8-18(20)30-22(29(16)17)19-10-28-21(31-19)15-9-26-3-4-27-15/h1-10,22H
InChIKeySMQRGXRIQMVOIE-UHFFFAOYSA-N
XLogP6.83
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.23
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,10-dibromo-1-fluoro-6-(2-pyrazin-2-yl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of 3,10-dibromo-1-fluoro-6-(2-pyrazin-2-yl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine (CID 90292288) is 3,10-dibromo-1-fluoro-6-(2-pyrazin-2-yl-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-pyrazin-2-yl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for 3,10-dibromo-1-fluoro-6-(2-pyrazin-2-yl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine is Fc1cc(Br)cc2c1-c1cc3cc(Br)ccc3n1C(c1cnc(-c3cnccn3)s1)O2.
What is the InChIKey of 3,10-dibromo-1-fluoro-6-(2-pyrazin-2-yl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is SMQRGXRIQMVOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11Br2FN4OS/c23-12-1-2-16-11(5-12)6-17-20-14(25)7-13(24)8-18(20)30-22(29(16)17)19-10-28-21(31-19)15-9-26-3-4-27-15/h1-10,22H.
What are the key properties of 3,10-dibromo-1-fluoro-6-(2-pyrazin-2-yl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
3,10-dibromo-1-fluoro-6-(2-pyrazin-2-yl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 558.23 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dibromo-1-fluoro-6-(2-pyrazin-2-yl-1,3-thiazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 90292288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).