tert-butyl 3-[6-chloro-7-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C43H48ClF2N7O5S — CID 176638869

About tert-butyl 3-[6-chloro-7-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[6-chloro-7-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 176638869) has the molecular formula C43H48ClF2N7O5S and a molecular weight of 848.42 g/mol. Its IUPAC name is tert-butyl 3-[6-chloro-7-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-chloro-7-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 176638869
• Molecular Formula: C43H48ClF2N7O5S
• Molecular Weight: 848.42 g/mol
• Exact Mass: 847.31
• IUPAC Name: tert-butyl 3-[6-chloro-7-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2nc(C)c3c(-c4c(Cl)cc5c(N6CC7CCC(C6)N7C(=O)OC(C)(C)C)nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c4F)c(C)ccc32)cc1
• InChI: InChI=1S/C43H48ClF2N7O5S/c1-24-8-13-30(14-9-24)59(55,56)53-33-15-10-25(2)34(35(33)26(3)49-53)36-32(44)18-31-38(37(36)46)47-40(57-23-43-16-7-17-51(43)20-27(45)19-43)48-39(31)50-21-28-11-12-29(22-50)52(28)41(54)58-42(4,5)6/h8-10,13-15,18,27-29H,7,11-12,16-17,19-23H2,1-6H3/t27-,28?,29?,43+/m1/s1
• InChIKey: UFOODGMCEMBGIQ-PSZFKLGJSA-N
• XLogP: 8.14
• TPSA: 122.99 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.42
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-chloro-7-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[6-chloro-7-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 176638869) is tert-butyl 3-[6-chloro-7-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[6-chloro-7-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[6-chloro-7-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1ccc(S(=O)(=O)n2nc(C)c3c(-c4c(Cl)cc5c(N6CC7CCC(C6)N7C(=O)OC(C)(C)C)nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c4F)c(C)ccc32)cc1.

What is the InChIKey of tert-butyl 3-[6-chloro-7-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is UFOODGMCEMBGIQ-PSZFKLGJSA-N. The full InChI is InChI=1S/C43H48ClF2N7O5S/c1-24-8-13-30(14-9-24)59(55,56)53-33-15-10-25(2)34(35(33)26(3)49-53)36-32(44)18-31-38(37(36)46)47-40(57-23-43-16-7-17-51(43)20-27(45)19-43)48-39(31)50-21-28-11-12-29(22-50)52(28)41(54)58-42(4,5)6/h8-10,13-15,18,27-29H,7,11-12,16-17,19-23H2,1-6H3/t27-,28?,29?,43+/m1/s1.

What are the key properties of tert-butyl 3-[6-chloro-7-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[6-chloro-7-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 848.42 g/mol, XLogP of 8.14, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-chloro-7-[3,5-dimethyl-1-(4-methylphenyl)sulfonylindazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 176638869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).