tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate

C41H56BFN4O7 — CID 158163994

About tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate

tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate (PubChem CID 158163994) has the molecular formula C41H56BFN4O7 and a molecular weight of 746.73 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate
• PubChem CID: 158163994
• Molecular Formula: C41H56BFN4O7
• Molecular Weight: 746.73 g/mol
• Exact Mass: 746.42
• IUPAC Name: tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate
• SMILES: CC/C(B1OC(C)(C)C(C)(C)O1)=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)cc1)c1ccc2c(c1)c(F)nn2C1CCCCO1
• InChI: InChI=1S/C41H56BFN4O7/c1-11-32(42-53-40(5,6)41(7,8)54-42)36(29-19-22-33-31(27-29)37(43)44-47(33)35-16-12-13-25-51-35)28-17-20-30(21-18-28)50-26-24-46(38(49)52-39(2,3)4)23-14-15-34(48)45(9)10/h14-15,17-22,27,35H,11-13,16,23-26H2,1-10H3/b15-14+,36-32+
• InChIKey: TWWVARQTGZJZAY-XRLBOGEZSA-N
• XLogP: 7.98
• TPSA: 104.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.73
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate (CID 158163994) is tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate is CC/C(B1OC(C)(C)C(C)(C)O1)=C(/c1ccc(OCCN(C/C=C/C(=O)N(C)C)C(=O)OC(C)(C)C)cc1)c1ccc2c(c1)c(F)nn2C1CCCCO1.

What is the InChIKey of tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate?

The InChIKey is TWWVARQTGZJZAY-XRLBOGEZSA-N. The full InChI is InChI=1S/C41H56BFN4O7/c1-11-32(42-53-40(5,6)41(7,8)54-42)36(29-19-22-33-31(27-29)37(43)44-47(33)35-16-12-13-25-51-35)28-17-20-30(21-18-28)50-26-24-46(38(49)52-39(2,3)4)23-14-15-34(48)45(9)10/h14-15,17-22,27,35H,11-13,16,23-26H2,1-10H3/b15-14+,36-32+.

What are the key properties of tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate?

tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate has a molecular weight of 746.73 g/mol, XLogP of 7.98, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 158163994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).