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

C34H36BrF4N3O5 — CID 176682565

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

tert-butyl 4-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(difluoromethoxy)phenoxy]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 176682565) has the molecular formula C34H36BrF4N3O5 and a molecular weight of 722.57 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)phenoxy]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(difluoromethoxy)phenoxy]bicyclo[2.2.2]octane-1-carboxylate
• PubChem CID: 176682565
• Molecular Formula: C34H36BrF4N3O5
• Molecular Weight: 722.57 g/mol
• Exact Mass: 721.18
• IUPAC Name: tert-butyl 4-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(difluoromethoxy)phenoxy]bicyclo[2.2.2]octane-1-carboxylate
• SMILES: Cc1c(N2CC(F)(F)C2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)OC(C)(C)C)(CC1)CC2Oc1ccccc1OC(F)F
• InChI: InChI=1S/C34H36BrF4N3O5/c1-19-26(21-15-20(35)9-10-22(21)40-27(19)42-17-34(38,39)18-42)28(43)41-33-13-11-32(12-14-33,29(44)47-31(2,3)4)16-25(33)45-23-7-5-6-8-24(23)46-30(36)37/h5-10,15,25,30H,11-14,16-18H2,1-4H3,(H,41,43)
• InChIKey: SJLVZVSJHQVHRQ-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.57
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
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)phenoxy]bicyclo[2.2.2]octane-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(difluoromethoxy)phenoxy]bicyclo[2.2.2]octane-1-carboxylate (CID 176682565) is tert-butyl 4-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(difluoromethoxy)phenoxy]bicyclo[2.2.2]octane-1-carboxylate.

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)phenoxy]bicyclo[2.2.2]octane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(difluoromethoxy)phenoxy]bicyclo[2.2.2]octane-1-carboxylate is Cc1c(N2CC(F)(F)C2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)OC(C)(C)C)(CC1)CC2Oc1ccccc1OC(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)phenoxy]bicyclo[2.2.2]octane-1-carboxylate?

The InChIKey is SJLVZVSJHQVHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36BrF4N3O5/c1-19-26(21-15-20(35)9-10-22(21)40-27(19)42-17-34(38,39)18-42)28(43)41-33-13-11-32(12-14-33,29(44)47-31(2,3)4)16-25(33)45-23-7-5-6-8-24(23)46-30(36)37/h5-10,15,25,30H,11-14,16-18H2,1-4H3,(H,41,43).

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)phenoxy]bicyclo[2.2.2]octane-1-carboxylate?

tert-butyl 4-[[6-bromo-2-(3,3-difluoroazetidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(difluoromethoxy)phenoxy]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 722.57 g/mol, XLogP of 7.58, 8 rotatable bonds, 1 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)phenoxy]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 176682565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).