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

C23H17Br2FN2OS — CID 90292267

IUPAC3,10-dibromo-6-(2-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine
SMILESFc1cc(Br)cc2c1-c1cc3cc(Br)ccc3n1C(c1cnc(C3CCCC3)s1)O2
InChIInChI=1S/C23H17Br2FN2OS/c24-14-5-6-17-13(7-14)8-18-21-16(26)9-15(25)10-19(21)29-23(28(17)18)20-11-27-22(30-20)12-3-1-2-4-12/h5-12,23H,1-4H2
InChIKeyNSVNKANSCAXKAR-UHFFFAOYSA-N
MW548.28 g/mol
LogP8.03
Rot. Bonds2

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

3,10-dibromo-6-(2-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 90292267) has the molecular formula C23H17Br2FN2OS and a molecular weight of 548.28 g/mol. Its IUPAC name is 3,10-dibromo-6-(2-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name3,10-dibromo-6-(2-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID90292267
Molecular FormulaC23H17Br2FN2OS
Molecular Weight548.28 g/mol
Exact Mass545.94
IUPAC Name3,10-dibromo-6-(2-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine
SMILESFc1cc(Br)cc2c1-c1cc3cc(Br)ccc3n1C(c1cnc(C3CCCC3)s1)O2
InChIInChI=1S/C23H17Br2FN2OS/c24-14-5-6-17-13(7-14)8-18-21-16(26)9-15(25)10-19(21)29-23(28(17)18)20-11-27-22(30-20)12-3-1-2-4-12/h5-12,23H,1-4H2
InChIKeyNSVNKANSCAXKAR-UHFFFAOYSA-N
XLogP8.03
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.28
LogP ≤ 58.03
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-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of 3,10-dibromo-6-(2-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine (CID 90292267) is 3,10-dibromo-6-(2-cyclopentyl-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-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for 3,10-dibromo-6-(2-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine is Fc1cc(Br)cc2c1-c1cc3cc(Br)ccc3n1C(c1cnc(C3CCCC3)s1)O2.
What is the InChIKey of 3,10-dibromo-6-(2-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is NSVNKANSCAXKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Br2FN2OS/c24-14-5-6-17-13(7-14)8-18-21-16(26)9-15(25)10-19(21)29-23(28(17)18)20-11-27-22(30-20)12-3-1-2-4-12/h5-12,23H,1-4H2.
What are the key properties of 3,10-dibromo-6-(2-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine?
3,10-dibromo-6-(2-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 548.28 g/mol, XLogP of 8.03, 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-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 90292267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).