[(3R,8R)-8-[[8-fluoro-7-(7-fluoro-8-prop-1-en-2-ylnaphthalen-1-yl)-5-propan-2-yloxy-4-[8-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate

C43H48F5N7O5 — CID 170583635

About [(3R,8R)-8-[[8-fluoro-7-(7-fluoro-8-prop-1-en-2-ylnaphthalen-1-yl)-5-propan-2-yloxy-4-[8-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate

[(3R,8R)-8-[[8-fluoro-7-(7-fluoro-8-prop-1-en-2-ylnaphthalen-1-yl)-5-propan-2-yloxy-4-[8-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate (PubChem CID 170583635) has the molecular formula C43H48F5N7O5 and a molecular weight of 837.89 g/mol. Its IUPAC name is [(3R,8R)-8-[[8-fluoro-7-(7-fluoro-8-prop-1-en-2-ylnaphthalen-1-yl)-5-propan-2-yloxy-4-[8-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(3R,8R)-8-[[8-fluoro-7-(7-fluoro-8-prop-1-en-2-ylnaphthalen-1-yl)-5-propan-2-yloxy-4-[8-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate
• PubChem CID: 170583635
• Molecular Formula: C43H48F5N7O5
• Molecular Weight: 837.89 g/mol
• Exact Mass: 837.36
• IUPAC Name: [(3R,8R)-8-[[8-fluoro-7-(7-fluoro-8-prop-1-en-2-ylnaphthalen-1-yl)-5-propan-2-yloxy-4-[8-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate
• SMILES: C=C(C)c1c(F)ccc2cccc(-c3nc(OC(C)C)c4c(N5CC6CCC(C5)N6C(=O)C(F)(F)F)nc(OC[C@]56CCCN5[C@@H](COC(=O)N(C)C)CC6)nc4c3F)c12
• InChI: InChI=1S/C43H48F5N7O5/c1-23(2)31-30(44)14-11-25-9-7-10-29(32(25)31)35-34(45)36-33(38(49-35)60-24(3)4)37(53-19-26-12-13-27(20-53)55(26)39(56)43(46,47)48)51-40(50-36)59-22-42-16-8-18-54(42)28(15-17-42)21-58-41(57)52(5)6/h7,9-11,14,24,26-28H,1,8,12-13,15-22H2,2-6H3/t26?,27?,28-,42-/m1/s1
• InChIKey: CZKRJWMMBORWIE-LZBWTBEHSA-N
• XLogP: 7.76
• TPSA: 113.46 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.89
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3R,8R)-8-[[8-fluoro-7-(7-fluoro-8-prop-1-en-2-ylnaphthalen-1-yl)-5-propan-2-yloxy-4-[8-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?

The IUPAC name of [(3R,8R)-8-[[8-fluoro-7-(7-fluoro-8-prop-1-en-2-ylnaphthalen-1-yl)-5-propan-2-yloxy-4-[8-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate (CID 170583635) is [(3R,8R)-8-[[8-fluoro-7-(7-fluoro-8-prop-1-en-2-ylnaphthalen-1-yl)-5-propan-2-yloxy-4-[8-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate.

What is the SMILES notation for [(3R,8R)-8-[[8-fluoro-7-(7-fluoro-8-prop-1-en-2-ylnaphthalen-1-yl)-5-propan-2-yloxy-4-[8-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?

The canonical SMILES for [(3R,8R)-8-[[8-fluoro-7-(7-fluoro-8-prop-1-en-2-ylnaphthalen-1-yl)-5-propan-2-yloxy-4-[8-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate is C=C(C)c1c(F)ccc2cccc(-c3nc(OC(C)C)c4c(N5CC6CCC(C5)N6C(=O)C(F)(F)F)nc(OC[C@]56CCCN5[C@@H](COC(=O)N(C)C)CC6)nc4c3F)c12.

What is the InChIKey of [(3R,8R)-8-[[8-fluoro-7-(7-fluoro-8-prop-1-en-2-ylnaphthalen-1-yl)-5-propan-2-yloxy-4-[8-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?

The InChIKey is CZKRJWMMBORWIE-LZBWTBEHSA-N. The full InChI is InChI=1S/C43H48F5N7O5/c1-23(2)31-30(44)14-11-25-9-7-10-29(32(25)31)35-34(45)36-33(38(49-35)60-24(3)4)37(53-19-26-12-13-27(20-53)55(26)39(56)43(46,47)48)51-40(50-36)59-22-42-16-8-18-54(42)28(15-17-42)21-58-41(57)52(5)6/h7,9-11,14,24,26-28H,1,8,12-13,15-22H2,2-6H3/t26?,27?,28-,42-/m1/s1.

What are the key properties of [(3R,8R)-8-[[8-fluoro-7-(7-fluoro-8-prop-1-en-2-ylnaphthalen-1-yl)-5-propan-2-yloxy-4-[8-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?

[(3R,8R)-8-[[8-fluoro-7-(7-fluoro-8-prop-1-en-2-ylnaphthalen-1-yl)-5-propan-2-yloxy-4-[8-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate has a molecular weight of 837.89 g/mol, XLogP of 7.76, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,8R)-8-[[8-fluoro-7-(7-fluoro-8-prop-1-en-2-ylnaphthalen-1-yl)-5-propan-2-yloxy-4-[8-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate is sourced from PubChem (CID 170583635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).