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

C34H33BF4N4O3S — CID 144669078

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

1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 144669078) has the molecular formula C34H33BF4N4O3S and a molecular weight of 664.53 g/mol. Its IUPAC name is 1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: 1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine
• PubChem CID: 144669078
• Molecular Formula: C34H33BF4N4O3S
• Molecular Weight: 664.53 g/mol
• Exact Mass: 664.23
• IUPAC Name: 1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine
• SMILES: CC1(C)OB(c2cc(F)c3c(c2)OC(c2ccc(CC(F)(F)F)s2)n2c-3cc3cc(-c4cnc(C5CCCN5)[nH]4)ccc32)OC1(C)C
• InChI: InChI=1S/C34H33BF4N4O3S/c1-32(2)33(3,4)46-35(45-32)20-14-22(36)29-26-13-19-12-18(24-17-41-30(42-24)23-6-5-11-40-23)7-9-25(19)43(26)31(44-27(29)15-20)28-10-8-21(47-28)16-34(37,38)39/h7-10,12-15,17,23,31,40H,5-6,11,16H2,1-4H3,(H,41,42)
• InChIKey: XSWCAFAXPJMAEF-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 73.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.53
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine?

The IUPAC name of 1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine (CID 144669078) is 1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine.

What is the SMILES notation for 1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine?

The canonical SMILES for 1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine is CC1(C)OB(c2cc(F)c3c(c2)OC(c2ccc(CC(F)(F)F)s2)n2c-3cc3cc(-c4cnc(C5CCCN5)[nH]4)ccc32)OC1(C)C.

What is the InChIKey of 1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine?

The InChIKey is XSWCAFAXPJMAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33BF4N4O3S/c1-32(2)33(3,4)46-35(45-32)20-14-22(36)29-26-13-19-12-18(24-17-41-30(42-24)23-6-5-11-40-23)7-9-25(19)43(26)31(44-27(29)15-20)28-10-8-21(47-28)16-34(37,38)39/h7-10,12-15,17,23,31,40H,5-6,11,16H2,1-4H3,(H,41,42).

What are the key properties of 1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine?

1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 664.53 g/mol, XLogP of 7.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[5-(2,2,2-trifluoroethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 144669078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).