tert-butyl 5-[7-bromo-4-chloro-8-(2-cyanoethyl)-6-fluoro-2-(3-methoxy-3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C27H28BrClFN5O4 — CID 162207798

About tert-butyl 5-[7-bromo-4-chloro-8-(2-cyanoethyl)-6-fluoro-2-(3-methoxy-3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl 5-[7-bromo-4-chloro-8-(2-cyanoethyl)-6-fluoro-2-(3-methoxy-3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 162207798) has the molecular formula C27H28BrClFN5O4 and a molecular weight of 620.91 g/mol. Its IUPAC name is tert-butyl 5-[7-bromo-4-chloro-8-(2-cyanoethyl)-6-fluoro-2-(3-methoxy-3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[7-bromo-4-chloro-8-(2-cyanoethyl)-6-fluoro-2-(3-methoxy-3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• PubChem CID: 162207798
• Molecular Formula: C27H28BrClFN5O4
• Molecular Weight: 620.91 g/mol
• Exact Mass: 619.10
• IUPAC Name: tert-butyl 5-[7-bromo-4-chloro-8-(2-cyanoethyl)-6-fluoro-2-(3-methoxy-3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• SMILES: COC(=O)CCc1nc2c(Cl)nc3c(F)c(Br)c(CCC#N)cc3c2n1C1C2CC1N(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C27H28BrClFN5O4/c1-27(2,3)39-26(37)34-12-14-11-16(34)23(14)35-17(7-8-18(36)38-4)32-22-24(35)15-10-13(6-5-9-31)19(28)20(30)21(15)33-25(22)29/h10,14,16,23H,5-8,11-12H2,1-4H3
• InChIKey: ZSKYWELLKMXJMV-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 110.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.91
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[7-bromo-4-chloro-8-(2-cyanoethyl)-6-fluoro-2-(3-methoxy-3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The IUPAC name of tert-butyl 5-[7-bromo-4-chloro-8-(2-cyanoethyl)-6-fluoro-2-(3-methoxy-3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 162207798) is tert-butyl 5-[7-bromo-4-chloro-8-(2-cyanoethyl)-6-fluoro-2-(3-methoxy-3-oxopropyl)imidazo[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-4-chloro-8-(2-cyanoethyl)-6-fluoro-2-(3-methoxy-3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The canonical SMILES for tert-butyl 5-[7-bromo-4-chloro-8-(2-cyanoethyl)-6-fluoro-2-(3-methoxy-3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is COC(=O)CCc1nc2c(Cl)nc3c(F)c(Br)c(CCC#N)cc3c2n1C1C2CC1N(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 5-[7-bromo-4-chloro-8-(2-cyanoethyl)-6-fluoro-2-(3-methoxy-3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The InChIKey is ZSKYWELLKMXJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrClFN5O4/c1-27(2,3)39-26(37)34-12-14-11-16(34)23(14)35-17(7-8-18(36)38-4)32-22-24(35)15-10-13(6-5-9-31)19(28)20(30)21(15)33-25(22)29/h10,14,16,23H,5-8,11-12H2,1-4H3.

What are the key properties of tert-butyl 5-[7-bromo-4-chloro-8-(2-cyanoethyl)-6-fluoro-2-(3-methoxy-3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

tert-butyl 5-[7-bromo-4-chloro-8-(2-cyanoethyl)-6-fluoro-2-(3-methoxy-3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 620.91 g/mol, XLogP of 5.88, 6 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-4-chloro-8-(2-cyanoethyl)-6-fluoro-2-(3-methoxy-3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 162207798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).