tert-butyl (1R,5S)-3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-6-cyano-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C44H45F4N7O5 — CID 168990850

About tert-butyl (1R,5S)-3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-6-cyano-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-6-cyano-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 168990850) has the molecular formula C44H45F4N7O5 and a molecular weight of 827.88 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-6-cyano-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-6-cyano-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 168990850
• Molecular Formula: C44H45F4N7O5
• Molecular Weight: 827.88 g/mol
• Exact Mass: 827.34
• IUPAC Name: tert-butyl (1R,5S)-3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-6-cyano-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)cc(-c3c(C#N)cc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(OCC(F)(F)F)nc4c3F)n2)cc1
• InChI: InChI=1S/C44H45F4N7O5/c1-26-17-35(50-36(18-26)53(21-27-7-13-32(57-5)14-8-27)22-28-9-15-33(58-6)16-10-28)37-29(20-49)19-34-39(38(37)45)51-41(59-25-44(46,47)48)52-40(34)54-23-30-11-12-31(24-54)55(30)42(56)60-43(2,3)4/h7-10,13-19,30-31H,11-12,21-25H2,1-6H3/t30-,31+
• InChIKey: JEANSACYUWADFF-QRRGNZNSSA-N
• XLogP: 8.76
• TPSA: 126.17 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.88
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-6-cyano-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5S)-3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-6-cyano-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 168990850) is tert-butyl (1R,5S)-3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-6-cyano-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,5S)-3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-6-cyano-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,5S)-3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-6-cyano-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)cc(-c3c(C#N)cc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(OCC(F)(F)F)nc4c3F)n2)cc1.

What is the InChIKey of tert-butyl (1R,5S)-3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-6-cyano-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is JEANSACYUWADFF-QRRGNZNSSA-N. The full InChI is InChI=1S/C44H45F4N7O5/c1-26-17-35(50-36(18-26)53(21-27-7-13-32(57-5)14-8-27)22-28-9-15-33(58-6)16-10-28)37-29(20-49)19-34-39(38(37)45)51-41(59-25-44(46,47)48)52-40(34)54-23-30-11-12-31(24-54)55(30)42(56)60-43(2,3)4/h7-10,13-19,30-31H,11-12,21-25H2,1-6H3/t30-,31+.

What are the key properties of tert-butyl (1R,5S)-3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-6-cyano-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,5S)-3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-6-cyano-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 827.88 g/mol, XLogP of 8.76, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-6-cyano-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 168990850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).