3,10-dibromo-6-(5-chlorothiophen-2-yl)-12-ethyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine

C21H13Br2ClFNOS — CID 90299835

IUPAC3,10-dibromo-6-(5-chlorothiophen-2-yl)-12-ethyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCCc1c2n(c3ccc(Br)cc13)C(c1ccc(Cl)s1)Oc1cc(Br)cc(F)c1-2
InChIInChI=1S/C21H13Br2ClFNOS/c1-2-12-13-7-10(22)3-4-15(13)26-20(12)19-14(25)8-11(23)9-16(19)27-21(26)17-5-6-18(24)28-17/h3-9,21H,2H2,1H3
InChIKeyQHHUMFIODKYQQM-UHFFFAOYSA-N
MW541.67 g/mol
LogP8.19
Rot. Bonds2

About 3,10-dibromo-6-(5-chlorothiophen-2-yl)-12-ethyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine

3,10-dibromo-6-(5-chlorothiophen-2-yl)-12-ethyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 90299835) has the molecular formula C21H13Br2ClFNOS and a molecular weight of 541.67 g/mol. Its IUPAC name is 3,10-dibromo-6-(5-chlorothiophen-2-yl)-12-ethyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name3,10-dibromo-6-(5-chlorothiophen-2-yl)-12-ethyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID90299835
Molecular FormulaC21H13Br2ClFNOS
Molecular Weight541.67 g/mol
Exact Mass538.88
IUPAC Name3,10-dibromo-6-(5-chlorothiophen-2-yl)-12-ethyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCCc1c2n(c3ccc(Br)cc13)C(c1ccc(Cl)s1)Oc1cc(Br)cc(F)c1-2
InChIInChI=1S/C21H13Br2ClFNOS/c1-2-12-13-7-10(22)3-4-15(13)26-20(12)19-14(25)8-11(23)9-16(19)27-21(26)17-5-6-18(24)28-17/h3-9,21H,2H2,1H3
InChIKeyQHHUMFIODKYQQM-UHFFFAOYSA-N
XLogP8.19
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,10-dibromo-6-(5-chlorothiophen-2-yl)-12-ethyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of 3,10-dibromo-6-(5-chlorothiophen-2-yl)-12-ethyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine (CID 90299835) is 3,10-dibromo-6-(5-chlorothiophen-2-yl)-12-ethyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine.
What is the SMILES notation for 3,10-dibromo-6-(5-chlorothiophen-2-yl)-12-ethyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for 3,10-dibromo-6-(5-chlorothiophen-2-yl)-12-ethyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine is CCc1c2n(c3ccc(Br)cc13)C(c1ccc(Cl)s1)Oc1cc(Br)cc(F)c1-2.
What is the InChIKey of 3,10-dibromo-6-(5-chlorothiophen-2-yl)-12-ethyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is QHHUMFIODKYQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Br2ClFNOS/c1-2-12-13-7-10(22)3-4-15(13)26-20(12)19-14(25)8-11(23)9-16(19)27-21(26)17-5-6-18(24)28-17/h3-9,21H,2H2,1H3.
What are the key properties of 3,10-dibromo-6-(5-chlorothiophen-2-yl)-12-ethyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine?
3,10-dibromo-6-(5-chlorothiophen-2-yl)-12-ethyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 541.67 g/mol, XLogP of 8.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dibromo-6-(5-chlorothiophen-2-yl)-12-ethyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 90299835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).