1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine

C32H33B2F4NO5S — CID 90299390

IUPAC1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCC1(C)OB(c2cc(F)c3c(c2)OC(c2ccc(C(F)(F)F)s2)n2c-3cc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)OC1(C)C
InChIInChI=1S/C32H33B2F4NO5S/c1-28(2)29(3,4)42-33(41-28)18-9-10-21-17(13-18)14-22-26-20(35)15-19(34-43-30(5,6)31(7,8)44-34)16-23(26)40-27(39(21)22)24-11-12-25(45-24)32(36,37)38/h9-16,27H,1-8H3
InChIKeyAPIHFWGGECJYEF-UHFFFAOYSA-N
MW641.30 g/mol
LogP7.07
Rot. Bonds3

About 1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine

1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 90299390) has the molecular formula C32H33B2F4NO5S and a molecular weight of 641.30 g/mol. Its IUPAC name is 1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID90299390
Molecular FormulaC32H33B2F4NO5S
Molecular Weight641.30 g/mol
Exact Mass641.22
IUPAC Name1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCC1(C)OB(c2cc(F)c3c(c2)OC(c2ccc(C(F)(F)F)s2)n2c-3cc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)OC1(C)C
InChIInChI=1S/C32H33B2F4NO5S/c1-28(2)29(3,4)42-33(41-28)18-9-10-21-17(13-18)14-22-26-20(35)15-19(34-43-30(5,6)31(7,8)44-34)16-23(26)40-27(39(21)22)24-11-12-25(45-24)32(36,37)38/h9-16,27H,1-8H3
InChIKeyAPIHFWGGECJYEF-UHFFFAOYSA-N
XLogP7.07
TPSA51.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.30
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of 1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine (CID 90299390) is 1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine.
What is the SMILES notation for 1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for 1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine is CC1(C)OB(c2cc(F)c3c(c2)OC(c2ccc(C(F)(F)F)s2)n2c-3cc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)OC1(C)C.
What is the InChIKey of 1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is APIHFWGGECJYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33B2F4NO5S/c1-28(2)29(3,4)42-33(41-28)18-9-10-21-17(13-18)14-22-26-20(35)15-19(34-43-30(5,6)31(7,8)44-34)16-23(26)40-27(39(21)22)24-11-12-25(45-24)32(36,37)38/h9-16,27H,1-8H3.
What are the key properties of 1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine?
1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 641.30 g/mol, XLogP of 7.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 90299390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).