tert-butyl 4-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(difluoromethoxy)anilino]bicyclo[2.2.2]octane-1-carboxylate;ethane

C36H43BrF4N4O4 — CID 176682526

About tert-butyl 4-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(difluoromethoxy)anilino]bicyclo[2.2.2]octane-1-carboxylate;ethane

tert-butyl 4-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(difluoromethoxy)anilino]bicyclo[2.2.2]octane-1-carboxylate;ethane (PubChem CID 176682526) has the molecular formula C36H43BrF4N4O4 and a molecular weight of 751.66 g/mol. Its IUPAC name is tert-butyl 4-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(difluoromethoxy)anilino]bicyclo[2.2.2]octane-1-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(difluoromethoxy)anilino]bicyclo[2.2.2]octane-1-carboxylate;ethane
• PubChem CID: 176682526
• Molecular Formula: C36H43BrF4N4O4
• Molecular Weight: 751.66 g/mol
• Exact Mass: 750.24
• IUPAC Name: tert-butyl 4-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(difluoromethoxy)anilino]bicyclo[2.2.2]octane-1-carboxylate;ethane
• SMILES: CC.Cc1c(N2CC(F)(F)C2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)OC(C)(C)C)(CC1)CC2Nc1ccccc1OC(F)F
• InChI: InChI=1S/C34H37BrF4N4O4.C2H6/c1-19-26(21-15-20(35)9-10-22(21)41-27(19)43-17-34(38,39)18-43)28(44)42-33-13-11-32(12-14-33,29(45)47-31(2,3)4)16-25(33)40-23-7-5-6-8-24(23)46-30(36)37;1-2/h5-10,15,25,30,40H,11-14,16-18H2,1-4H3,(H,42,44);1-2H3
• InChIKey: FLSVJXYBMGOYSZ-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.66
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(difluoromethoxy)anilino]bicyclo[2.2.2]octane-1-carboxylate;ethane?

The IUPAC name of tert-butyl 4-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(difluoromethoxy)anilino]bicyclo[2.2.2]octane-1-carboxylate;ethane (CID 176682526) is tert-butyl 4-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(difluoromethoxy)anilino]bicyclo[2.2.2]octane-1-carboxylate;ethane.

What is the SMILES notation for tert-butyl 4-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(difluoromethoxy)anilino]bicyclo[2.2.2]octane-1-carboxylate;ethane?

The canonical SMILES for tert-butyl 4-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(difluoromethoxy)anilino]bicyclo[2.2.2]octane-1-carboxylate;ethane is CC.Cc1c(N2CC(F)(F)C2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)OC(C)(C)C)(CC1)CC2Nc1ccccc1OC(F)F.

What is the InChIKey of tert-butyl 4-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(difluoromethoxy)anilino]bicyclo[2.2.2]octane-1-carboxylate;ethane?

The InChIKey is FLSVJXYBMGOYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37BrF4N4O4.C2H6/c1-19-26(21-15-20(35)9-10-22(21)41-27(19)43-17-34(38,39)18-43)28(44)42-33-13-11-32(12-14-33,29(45)47-31(2,3)4)16-25(33)40-23-7-5-6-8-24(23)46-30(36)37;1-2/h5-10,15,25,30,40H,11-14,16-18H2,1-4H3,(H,42,44);1-2H3.

What are the key properties of tert-butyl 4-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(difluoromethoxy)anilino]bicyclo[2.2.2]octane-1-carboxylate;ethane?

tert-butyl 4-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(difluoromethoxy)anilino]bicyclo[2.2.2]octane-1-carboxylate;ethane has a molecular weight of 751.66 g/mol, XLogP of 8.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(difluoromethoxy)anilino]bicyclo[2.2.2]octane-1-carboxylate;ethane is sourced from PubChem (CID 176682526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).