tert-butyl 5-[7-bromo-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-2-[(dimethylamino)methyl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C28H36BrClFN7O2 — CID 175821939

About tert-butyl 5-[7-bromo-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-2-[(dimethylamino)methyl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl 5-[7-bromo-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-2-[(dimethylamino)methyl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 175821939) has the molecular formula C28H36BrClFN7O2 and a molecular weight of 637.00 g/mol. Its IUPAC name is tert-butyl 5-[7-bromo-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-2-[(dimethylamino)methyl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[7-bromo-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-2-[(dimethylamino)methyl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• PubChem CID: 175821939
• Molecular Formula: C28H36BrClFN7O2
• Molecular Weight: 637.00 g/mol
• Exact Mass: 635.18
• IUPAC Name: tert-butyl 5-[7-bromo-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-2-[(dimethylamino)methyl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• SMILES: CN(C)Cc1nc2c(N3CC(N(C)C)C3)nc3c(F)c(Br)c(Cl)cc3c2n1C1C2CC1N(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C28H36BrClFN7O2/c1-28(2,3)40-27(39)37-10-14-8-18(37)24(14)38-19(13-34(4)5)32-23-25(38)16-9-17(30)20(29)21(31)22(16)33-26(23)36-11-15(12-36)35(6)7/h9,14-15,18,24H,8,10-13H2,1-7H3
• InChIKey: IQZFNJICDAZIDF-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 69.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.00
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[7-bromo-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-2-[(dimethylamino)methyl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The IUPAC name of tert-butyl 5-[7-bromo-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-2-[(dimethylamino)methyl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 175821939) is tert-butyl 5-[7-bromo-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-2-[(dimethylamino)methyl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[7-bromo-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-2-[(dimethylamino)methyl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The canonical SMILES for tert-butyl 5-[7-bromo-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-2-[(dimethylamino)methyl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is CN(C)Cc1nc2c(N3CC(N(C)C)C3)nc3c(F)c(Br)c(Cl)cc3c2n1C1C2CC1N(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 5-[7-bromo-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-2-[(dimethylamino)methyl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The InChIKey is IQZFNJICDAZIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36BrClFN7O2/c1-28(2,3)40-27(39)37-10-14-8-18(37)24(14)38-19(13-34(4)5)32-23-25(38)16-9-17(30)20(29)21(31)22(16)33-26(23)36-11-15(12-36)35(6)7/h9,14-15,18,24H,8,10-13H2,1-7H3.

What are the key properties of tert-butyl 5-[7-bromo-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-2-[(dimethylamino)methyl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

tert-butyl 5-[7-bromo-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-2-[(dimethylamino)methyl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 637.00 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[7-bromo-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-2-[(dimethylamino)methyl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 175821939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).