(3R)-3-[2,6-difluoro-4-[2-[[1-[(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-nonaene-16-carbonyl]piperidin-4-yl]amino]ethyl]phenyl]piperidine-2,6-dione

C43H47F2N9O5 — CID 170185106

About (3R)-3-[2,6-difluoro-4-[2-[[1-[(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-nonaene-16-carbonyl]piperidin-4-yl]amino]ethyl]phenyl]piperidine-2,6-dione

(3R)-3-[2,6-difluoro-4-[2-[[1-[(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-nonaene-16-carbonyl]piperidin-4-yl]amino]ethyl]phenyl]piperidine-2,6-dione (PubChem CID 170185106) has the molecular formula C43H47F2N9O5 and a molecular weight of 807.90 g/mol. Its IUPAC name is (3R)-3-[2,6-difluoro-4-[2-[[1-[(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-nonaene-16-carbonyl]piperidin-4-yl]amino]ethyl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[2,6-difluoro-4-[2-[[1-[(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-nonaene-16-carbonyl]piperidin-4-yl]amino]ethyl]phenyl]piperidine-2,6-dione
• PubChem CID: 170185106
• Molecular Formula: C43H47F2N9O5
• Molecular Weight: 807.90 g/mol
• Exact Mass: 807.37
• IUPAC Name: (3R)-3-[2,6-difluoro-4-[2-[[1-[(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-nonaene-16-carbonyl]piperidin-4-yl]amino]ethyl]phenyl]piperidine-2,6-dione
• SMILES: Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(C(=O)N4CCC(NCCc5cc(F)c([C@H]6CCC(=O)NC6=O)c(F)c5)CC4)cc31)NC2=O
• InChI: InChI=1S/C43H47F2N9O5/c1-24-5-4-16-59-42-31(22-47-52(42)3)35-20-28(17-25(2)48-35)39(56)51-43-49-34-8-6-27(21-36(34)54(43)23-24)41(58)53-14-11-29(12-15-53)46-13-10-26-18-32(44)38(33(45)19-26)30-7-9-37(55)50-40(30)57/h6,8,17-22,24,29-30,46H,4-5,7,9-16,23H2,1-3H3,(H,49,51,56)(H,50,55,57)/t24-,30-/m1/s1
• InChIKey: DQFJPSQIBSRTQM-AYWVHJORSA-N
• XLogP: 5.44
• TPSA: 165.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.90
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
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-[[1-[(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-nonaene-16-carbonyl]piperidin-4-yl]amino]ethyl]phenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[2,6-difluoro-4-[2-[[1-[(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-nonaene-16-carbonyl]piperidin-4-yl]amino]ethyl]phenyl]piperidine-2,6-dione (CID 170185106) is (3R)-3-[2,6-difluoro-4-[2-[[1-[(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-nonaene-16-carbonyl]piperidin-4-yl]amino]ethyl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[2,6-difluoro-4-[2-[[1-[(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-nonaene-16-carbonyl]piperidin-4-yl]amino]ethyl]phenyl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[2,6-difluoro-4-[2-[[1-[(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-nonaene-16-carbonyl]piperidin-4-yl]amino]ethyl]phenyl]piperidine-2,6-dione is Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(C(=O)N4CCC(NCCc5cc(F)c([C@H]6CCC(=O)NC6=O)c(F)c5)CC4)cc31)NC2=O.

What is the InChIKey of (3R)-3-[2,6-difluoro-4-[2-[[1-[(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-nonaene-16-carbonyl]piperidin-4-yl]amino]ethyl]phenyl]piperidine-2,6-dione?

The InChIKey is DQFJPSQIBSRTQM-AYWVHJORSA-N. The full InChI is InChI=1S/C43H47F2N9O5/c1-24-5-4-16-59-42-31(22-47-52(42)3)35-20-28(17-25(2)48-35)39(56)51-43-49-34-8-6-27(21-36(34)54(43)23-24)41(58)53-14-11-29(12-15-53)46-13-10-26-18-32(44)38(33(45)19-26)30-7-9-37(55)50-40(30)57/h6,8,17-22,24,29-30,46H,4-5,7,9-16,23H2,1-3H3,(H,49,51,56)(H,50,55,57)/t24-,30-/m1/s1.

What are the key properties of (3R)-3-[2,6-difluoro-4-[2-[[1-[(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-nonaene-16-carbonyl]piperidin-4-yl]amino]ethyl]phenyl]piperidine-2,6-dione?

(3R)-3-[2,6-difluoro-4-[2-[[1-[(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-nonaene-16-carbonyl]piperidin-4-yl]amino]ethyl]phenyl]piperidine-2,6-dione has a molecular weight of 807.90 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2,6-difluoro-4-[2-[[1-[(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-nonaene-16-carbonyl]piperidin-4-yl]amino]ethyl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170185106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).