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

C20H13Br2FN2O2S — CID 90298094

IUPAC3,10-dibromo-1-fluoro-6-[2-(methoxymethyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCOCc1ncc(C2Oc3cc(Br)cc(F)c3-c3cc4cc(Br)ccc4n32)s1
InChIInChI=1S/C20H13Br2FN2O2S/c1-26-9-18-24-8-17(28-18)20-25-14-3-2-11(21)4-10(14)5-15(25)19-13(23)6-12(22)7-16(19)27-20/h2-8,20H,9H2,1H3
InChIKeyIQJOETQRMKLUHT-UHFFFAOYSA-N
MW524.21 g/mol
LogP6.51
Rot. Bonds3

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

3,10-dibromo-1-fluoro-6-[2-(methoxymethyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 90298094) has the molecular formula C20H13Br2FN2O2S and a molecular weight of 524.21 g/mol. Its IUPAC name is 3,10-dibromo-1-fluoro-6-[2-(methoxymethyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name3,10-dibromo-1-fluoro-6-[2-(methoxymethyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID90298094
Molecular FormulaC20H13Br2FN2O2S
Molecular Weight524.21 g/mol
Exact Mass521.90
IUPAC Name3,10-dibromo-1-fluoro-6-[2-(methoxymethyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCOCc1ncc(C2Oc3cc(Br)cc(F)c3-c3cc4cc(Br)ccc4n32)s1
InChIInChI=1S/C20H13Br2FN2O2S/c1-26-9-18-24-8-17(28-18)20-25-14-3-2-11(21)4-10(14)5-15(25)19-13(23)6-12(22)7-16(19)27-20/h2-8,20H,9H2,1H3
InChIKeyIQJOETQRMKLUHT-UHFFFAOYSA-N
XLogP6.51
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.21
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,10-dibromo-1-fluoro-6-[2-(methoxymethyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of 3,10-dibromo-1-fluoro-6-[2-(methoxymethyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine (CID 90298094) is 3,10-dibromo-1-fluoro-6-[2-(methoxymethyl)-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-(methoxymethyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for 3,10-dibromo-1-fluoro-6-[2-(methoxymethyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine is COCc1ncc(C2Oc3cc(Br)cc(F)c3-c3cc4cc(Br)ccc4n32)s1.
What is the InChIKey of 3,10-dibromo-1-fluoro-6-[2-(methoxymethyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is IQJOETQRMKLUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Br2FN2O2S/c1-26-9-18-24-8-17(28-18)20-25-14-3-2-11(21)4-10(14)5-15(25)19-13(23)6-12(22)7-16(19)27-20/h2-8,20H,9H2,1H3.
What are the key properties of 3,10-dibromo-1-fluoro-6-[2-(methoxymethyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
3,10-dibromo-1-fluoro-6-[2-(methoxymethyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 524.21 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dibromo-1-fluoro-6-[2-(methoxymethyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 90298094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).