10-bromo-3-chloro-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine

C21H11BrClF4NOS — CID 90299700

IUPAC10-bromo-3-chloro-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine
SMILESFc1cc(Cl)cc2c1-c1cc3cc(Br)ccc3n1C(c1ccc(CC(F)(F)F)s1)O2
InChIInChI=1S/C21H11BrClF4NOS/c22-11-1-3-15-10(5-11)6-16-19-14(24)7-12(23)8-17(19)29-20(28(15)16)18-4-2-13(30-18)9-21(25,26)27/h1-8,20H,9H2
InChIKeyVSZCFHPOHASBFJ-UHFFFAOYSA-N
MW516.74 g/mol
LogP7.97
Rot. Bonds2

About 10-bromo-3-chloro-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine

10-bromo-3-chloro-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 90299700) has the molecular formula C21H11BrClF4NOS and a molecular weight of 516.74 g/mol. Its IUPAC name is 10-bromo-3-chloro-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name10-bromo-3-chloro-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID90299700
Molecular FormulaC21H11BrClF4NOS
Molecular Weight516.74 g/mol
Exact Mass514.94
IUPAC Name10-bromo-3-chloro-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine
SMILESFc1cc(Cl)cc2c1-c1cc3cc(Br)ccc3n1C(c1ccc(CC(F)(F)F)s1)O2
InChIInChI=1S/C21H11BrClF4NOS/c22-11-1-3-15-10(5-11)6-16-19-14(24)7-12(23)8-17(19)29-20(28(15)16)18-4-2-13(30-18)9-21(25,26)27/h1-8,20H,9H2
InChIKeyVSZCFHPOHASBFJ-UHFFFAOYSA-N
XLogP7.97
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.74
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

10-bromo-3-chloro-1-fluoro-6-(5-methylthiophen-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine
CID 90299495
3,10-dibromo-1-fluoro-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine
CID 90299386
3-bromo-10-chloro-6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine
CID 118532267
6-(1-benzothiophen-2-yl)-3-bromo-10-chloro-6H-indolo[1,2-c][1,3]benzoxazine
CID 66837440
(6S)-3-bromo-10-chloro-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-bromo-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-methyl-6H-indolo[1,2-c][1,3]benzoxazine;(6S)-10-chloro-3-methyl-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine
CID 158085130
3-chloro-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazine
CID 123185250
3-bromo-6-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-1-fluoro-10-methyl-6H-indolo[1,2-c][1,3]benzoxazine
CID 90298113
3,10-dibromo-6-(5-chlorothiophen-2-yl)-12-ethyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine
CID 90299835
3,10-dibromo-6-(2,3,4,5,6-pentafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine
CID 145420586
6-[5-(cyclopropylmethyl)thiophen-2-yl]-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine
CID 90299673
methyl N-[(2S)-1-[(2S)-2-[5-[10-chloro-6-[2-(2,2-dimethylpropyl)-1,3-thiazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 126513153
3-bromo-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-12-ethenyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine
CID 144668586

Frequently Asked Questions

What is the IUPAC name of 10-bromo-3-chloro-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of 10-bromo-3-chloro-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine (CID 90299700) is 10-bromo-3-chloro-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine.
What is the SMILES notation for 10-bromo-3-chloro-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for 10-bromo-3-chloro-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine is Fc1cc(Cl)cc2c1-c1cc3cc(Br)ccc3n1C(c1ccc(CC(F)(F)F)s1)O2.
What is the InChIKey of 10-bromo-3-chloro-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is VSZCFHPOHASBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BrClF4NOS/c22-11-1-3-15-10(5-11)6-16-19-14(24)7-12(23)8-17(19)29-20(28(15)16)18-4-2-13(30-18)9-21(25,26)27/h1-8,20H,9H2.
What are the key properties of 10-bromo-3-chloro-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
10-bromo-3-chloro-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 516.74 g/mol, XLogP of 7.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-chloro-1-fluoro-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 90299700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).