4-amino-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaen-19-ol

C33H36FN7O2 — CID 167294708

About 4-amino-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaen-19-ol

4-amino-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaen-19-ol (PubChem CID 167294708) has the molecular formula C33H36FN7O2 and a molecular weight of 581.70 g/mol. Its IUPAC name is 4-amino-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaen-19-ol.

Molecular Properties

• Compound Name: 4-amino-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaen-19-ol
• PubChem CID: 167294708
• Molecular Formula: C33H36FN7O2
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.29
• IUPAC Name: 4-amino-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaen-19-ol
• SMILES: CC1c2c(nc(N)c3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc23)-c2cc(O)cc3cccc1c23
• InChI: InChI=1S/C33H36FN7O2/c1-17-23-5-2-4-18-10-22(42)11-24(26(18)23)28-25(17)29-27(30(35)37-28)31(40-14-20-6-7-21(15-40)36-20)39-32(38-29)43-16-33-8-3-9-41(33)13-19(34)12-33/h2,4-5,10-11,17,19-21,36,42H,3,6-9,12-16H2,1H3,(H2,35,37)/t17?,19-,20?,21?,33+/m1/s1
• InChIKey: GWUMHZBSVUFNOU-XZTUFFNKSA-N
• XLogP: 4.49
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaen-19-ol?

The IUPAC name of 4-amino-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaen-19-ol (CID 167294708) is 4-amino-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaen-19-ol.

What is the SMILES notation for 4-amino-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaen-19-ol?

The canonical SMILES for 4-amino-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaen-19-ol is CC1c2c(nc(N)c3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc23)-c2cc(O)cc3cccc1c23.

What is the InChIKey of 4-amino-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaen-19-ol?

The InChIKey is GWUMHZBSVUFNOU-XZTUFFNKSA-N. The full InChI is InChI=1S/C33H36FN7O2/c1-17-23-5-2-4-18-10-22(42)11-24(26(18)23)28-25(17)29-27(30(35)37-28)31(40-14-20-6-7-21(15-40)36-20)39-32(38-29)43-16-33-8-3-9-41(33)13-19(34)12-33/h2,4-5,10-11,17,19-21,36,42H,3,6-9,12-16H2,1H3,(H2,35,37)/t17?,19-,20?,21?,33+/m1/s1.

What are the key properties of 4-amino-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaen-19-ol?

4-amino-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaen-19-ol has a molecular weight of 581.70 g/mol, XLogP of 4.49, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaen-19-ol is sourced from PubChem (CID 167294708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).