(3R)-3-[2,6-difluoro-4-[4-[4-[(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]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione

C45H50F2N10O5 — CID 170185548

About (3R)-3-[2,6-difluoro-4-[4-[4-[(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]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione

(3R)-3-[2,6-difluoro-4-[4-[4-[(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]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 170185548) has the molecular formula C45H50F2N10O5 and a molecular weight of 848.96 g/mol. Its IUPAC name is (3R)-3-[2,6-difluoro-4-[4-[4-[(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]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[2,6-difluoro-4-[4-[4-[(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]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 170185548
• Molecular Formula: C45H50F2N10O5
• Molecular Weight: 848.96 g/mol
• Exact Mass: 848.39
• IUPAC Name: (3R)-3-[2,6-difluoro-4-[4-[4-[(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]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(C(=O)N4CCN(C5CCN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)CC5)CC4)cc31)NC2=O
• InChI: InChI=1S/C45H50F2N10O5/c1-26-5-4-18-62-44-33(24-48-53(44)3)37-20-29(19-27(2)49-37)41(59)52-45-50-36-8-6-28(21-38(36)57(45)25-26)43(61)56-16-14-55(15-17-56)30-10-12-54(13-11-30)31-22-34(46)40(35(47)23-31)32-7-9-39(58)51-42(32)60/h6,8,19-24,26,30,32H,4-5,7,9-18,25H2,1-3H3,(H,50,52,59)(H,51,58,60)/t26-,32-/m1/s1
• InChIKey: AYBXYIPKPUJWTD-HVIPQOSHSA-N
• XLogP: 5.43
• TPSA: 159.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.96
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[4-[4-[(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]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[2,6-difluoro-4-[4-[4-[(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]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione (CID 170185548) is (3R)-3-[2,6-difluoro-4-[4-[4-[(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]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

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

The canonical SMILES for (3R)-3-[2,6-difluoro-4-[4-[4-[(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]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione is Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(C(=O)N4CCN(C5CCN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)CC5)CC4)cc31)NC2=O.

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

The InChIKey is AYBXYIPKPUJWTD-HVIPQOSHSA-N. The full InChI is InChI=1S/C45H50F2N10O5/c1-26-5-4-18-62-44-33(24-48-53(44)3)37-20-29(19-27(2)49-37)41(59)52-45-50-36-8-6-28(21-38(36)57(45)25-26)43(61)56-16-14-55(15-17-56)30-10-12-54(13-11-30)31-22-34(46)40(35(47)23-31)32-7-9-39(58)51-42(32)60/h6,8,19-24,26,30,32H,4-5,7,9-18,25H2,1-3H3,(H,50,52,59)(H,51,58,60)/t26-,32-/m1/s1.

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

(3R)-3-[2,6-difluoro-4-[4-[4-[(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]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 848.96 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2,6-difluoro-4-[4-[4-[(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]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170185548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).