(3R)-3-[2,6-difluoro-4-[2-[3-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]phenyl]piperidine-2,6-dione

C44H49F2N9O4 — CID 170184977

About (3R)-3-[2,6-difluoro-4-[2-[3-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]phenyl]piperidine-2,6-dione

(3R)-3-[2,6-difluoro-4-[2-[3-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]phenyl]piperidine-2,6-dione (PubChem CID 170184977) has the molecular formula C44H49F2N9O4 and a molecular weight of 805.93 g/mol. Its IUPAC name is (3R)-3-[2,6-difluoro-4-[2-[3-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[2,6-difluoro-4-[2-[3-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]phenyl]piperidine-2,6-dione
• PubChem CID: 170184977
• Molecular Formula: C44H49F2N9O4
• Molecular Weight: 805.93 g/mol
• Exact Mass: 805.39
• IUPAC Name: (3R)-3-[2,6-difluoro-4-[2-[3-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]phenyl]piperidine-2,6-dione
• SMILES: Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(CN4CC5CCC(C4)N5CCc4cc(F)c([C@H]5CCC(=O)NC5=O)c(F)c4)cc31)NC2=O
• InChI: InChI=1S/C44H49F2N9O4/c1-25-5-4-14-59-43-33(20-47-52(43)3)37-19-29(15-26(2)48-37)41(57)51-44-49-36-10-6-28(18-38(36)55(44)21-25)22-53-23-30-7-8-31(24-53)54(30)13-12-27-16-34(45)40(35(46)17-27)32-9-11-39(56)50-42(32)58/h6,10,15-20,25,30-32H,4-5,7-9,11-14,21-24H2,1-3H3,(H,49,51,57)(H,50,56,58)/t25-,30?,31?,32-/m1/s1
• InChIKey: BWXQEDISYGSGFK-XHTOIYJJSA-N
• XLogP: 5.89
• TPSA: 139.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.93
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2,6-difluoro-4-[2-[3-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]phenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[2,6-difluoro-4-[2-[3-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]phenyl]piperidine-2,6-dione (CID 170184977) is (3R)-3-[2,6-difluoro-4-[2-[3-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[2,6-difluoro-4-[2-[3-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]phenyl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[2,6-difluoro-4-[2-[3-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]phenyl]piperidine-2,6-dione is Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(CN4CC5CCC(C4)N5CCc4cc(F)c([C@H]5CCC(=O)NC5=O)c(F)c4)cc31)NC2=O.

What is the InChIKey of (3R)-3-[2,6-difluoro-4-[2-[3-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]phenyl]piperidine-2,6-dione?

The InChIKey is BWXQEDISYGSGFK-XHTOIYJJSA-N. The full InChI is InChI=1S/C44H49F2N9O4/c1-25-5-4-14-59-43-33(20-47-52(43)3)37-19-29(15-26(2)48-37)41(57)51-44-49-36-10-6-28(18-38(36)55(44)21-25)22-53-23-30-7-8-31(24-53)54(30)13-12-27-16-34(45)40(35(46)17-27)32-9-11-39(56)50-42(32)58/h6,10,15-20,25,30-32H,4-5,7-9,11-14,21-24H2,1-3H3,(H,49,51,57)(H,50,56,58)/t25-,30?,31?,32-/m1/s1.

What are the key properties of (3R)-3-[2,6-difluoro-4-[2-[3-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]phenyl]piperidine-2,6-dione?

(3R)-3-[2,6-difluoro-4-[2-[3-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]phenyl]piperidine-2,6-dione has a molecular weight of 805.93 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2,6-difluoro-4-[2-[3-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170184977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).