tert-butyl 5-[6-bromo-5-chloro-9-(cyanomethyl)-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C24H27BrClN5O3S — CID 169201975

About tert-butyl 5-[6-bromo-5-chloro-9-(cyanomethyl)-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[6-bromo-5-chloro-9-(cyanomethyl)-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 169201975) has the molecular formula C24H27BrClN5O3S and a molecular weight of 580.94 g/mol. Its IUPAC name is tert-butyl 5-[6-bromo-5-chloro-9-(cyanomethyl)-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[6-bromo-5-chloro-9-(cyanomethyl)-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 169201975
• Molecular Formula: C24H27BrClN5O3S
• Molecular Weight: 580.94 g/mol
• Exact Mass: 579.07
• IUPAC Name: tert-butyl 5-[6-bromo-5-chloro-9-(cyanomethyl)-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CCSc1nc(N2CC3CC2CN3C(=O)OC(C)(C)C)c2c3c(c(Br)c(Cl)c2n1)COC3CC#N
• InChI: InChI=1S/C24H27BrClN5O3S/c1-5-35-22-28-20-17(16-14(18(25)19(20)26)11-33-15(16)6-7-27)21(29-22)30-9-13-8-12(30)10-31(13)23(32)34-24(2,3)4/h12-13,15H,5-6,8-11H2,1-4H3
• InChIKey: VGFKNRVBRWCDAY-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 91.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.94
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[6-bromo-5-chloro-9-(cyanomethyl)-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 5-[6-bromo-5-chloro-9-(cyanomethyl)-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 169201975) is tert-butyl 5-[6-bromo-5-chloro-9-(cyanomethyl)-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[6-bromo-5-chloro-9-(cyanomethyl)-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 5-[6-bromo-5-chloro-9-(cyanomethyl)-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CCSc1nc(N2CC3CC2CN3C(=O)OC(C)(C)C)c2c3c(c(Br)c(Cl)c2n1)COC3CC#N.

What is the InChIKey of tert-butyl 5-[6-bromo-5-chloro-9-(cyanomethyl)-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is VGFKNRVBRWCDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrClN5O3S/c1-5-35-22-28-20-17(16-14(18(25)19(20)26)11-33-15(16)6-7-27)21(29-22)30-9-13-8-12(30)10-31(13)23(32)34-24(2,3)4/h12-13,15H,5-6,8-11H2,1-4H3.

What are the key properties of tert-butyl 5-[6-bromo-5-chloro-9-(cyanomethyl)-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 5-[6-bromo-5-chloro-9-(cyanomethyl)-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 580.94 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[6-bromo-5-chloro-9-(cyanomethyl)-3-ethylsulfanyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 169201975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).