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

C24H19Br2FN2OS — CID 90298106

IUPAC3,10-dibromo-6-(2-cyclohexyl-1,3-thiazol-5-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine
SMILESFc1cc(Br)cc2c1-c1cc3cc(Br)ccc3n1C(c1cnc(C3CCCCC3)s1)O2
InChIInChI=1S/C24H19Br2FN2OS/c25-15-6-7-18-14(8-15)9-19-22-17(27)10-16(26)11-20(22)30-24(29(18)19)21-12-28-23(31-21)13-4-2-1-3-5-13/h6-13,24H,1-5H2
InChIKeyRMRGSLLNRFCPAM-UHFFFAOYSA-N
MW562.30 g/mol
LogP8.42
Rot. Bonds2

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

3,10-dibromo-6-(2-cyclohexyl-1,3-thiazol-5-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 90298106) has the molecular formula C24H19Br2FN2OS and a molecular weight of 562.30 g/mol. Its IUPAC name is 3,10-dibromo-6-(2-cyclohexyl-1,3-thiazol-5-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name3,10-dibromo-6-(2-cyclohexyl-1,3-thiazol-5-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID90298106
Molecular FormulaC24H19Br2FN2OS
Molecular Weight562.30 g/mol
Exact Mass559.96
IUPAC Name3,10-dibromo-6-(2-cyclohexyl-1,3-thiazol-5-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine
SMILESFc1cc(Br)cc2c1-c1cc3cc(Br)ccc3n1C(c1cnc(C3CCCCC3)s1)O2
InChIInChI=1S/C24H19Br2FN2OS/c25-15-6-7-18-14(8-15)9-19-22-17(27)10-16(26)11-20(22)30-24(29(18)19)21-12-28-23(31-21)13-4-2-1-3-5-13/h6-13,24H,1-5H2
InChIKeyRMRGSLLNRFCPAM-UHFFFAOYSA-N
XLogP8.42
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.30
LogP ≤ 58.42
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-cyclohexyl-1,3-thiazol-5-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of 3,10-dibromo-6-(2-cyclohexyl-1,3-thiazol-5-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine (CID 90298106) is 3,10-dibromo-6-(2-cyclohexyl-1,3-thiazol-5-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine.
What is the SMILES notation for 3,10-dibromo-6-(2-cyclohexyl-1,3-thiazol-5-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for 3,10-dibromo-6-(2-cyclohexyl-1,3-thiazol-5-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine is Fc1cc(Br)cc2c1-c1cc3cc(Br)ccc3n1C(c1cnc(C3CCCCC3)s1)O2.
What is the InChIKey of 3,10-dibromo-6-(2-cyclohexyl-1,3-thiazol-5-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is RMRGSLLNRFCPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Br2FN2OS/c25-15-6-7-18-14(8-15)9-19-22-17(27)10-16(26)11-20(22)30-24(29(18)19)21-12-28-23(31-21)13-4-2-1-3-5-13/h6-13,24H,1-5H2.
What are the key properties of 3,10-dibromo-6-(2-cyclohexyl-1,3-thiazol-5-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine?
3,10-dibromo-6-(2-cyclohexyl-1,3-thiazol-5-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 562.30 g/mol, XLogP of 8.42, 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-cyclohexyl-1,3-thiazol-5-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 90298106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).