(3R)-3-[2,6-difluoro-4-[3-[[4-[(5,15,26-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]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]piperidine-2,6-dione

C44H50F2N10O4 — CID 170185435

About (3R)-3-[2,6-difluoro-4-[3-[[4-[(5,15,26-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]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]piperidine-2,6-dione

(3R)-3-[2,6-difluoro-4-[3-[[4-[(5,15,26-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]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 170185435) has the molecular formula C44H50F2N10O4 and a molecular weight of 820.95 g/mol. Its IUPAC name is (3R)-3-[2,6-difluoro-4-[3-[[4-[(5,15,26-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]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[2,6-difluoro-4-[3-[[4-[(5,15,26-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]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 170185435
• Molecular Formula: C44H50F2N10O4
• Molecular Weight: 820.95 g/mol
• Exact Mass: 820.40
• IUPAC Name: (3R)-3-[2,6-difluoro-4-[3-[[4-[(5,15,26-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]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: Cc1cc2cc(n1)-c1cnn(C)c1OCCCCCn1c(nc3ccc(CN4CCN(CC5CN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)C5)CC4)c(C)c31)NC2=O
• InChI: InChI=1S/C44H50F2N10O4/c1-26-17-30-18-37(48-26)33-21-47-52(3)43(33)60-16-6-4-5-11-56-40-27(2)29(7-9-36(40)49-44(56)51-41(30)58)25-54-14-12-53(13-15-54)22-28-23-55(24-28)31-19-34(45)39(35(46)20-31)32-8-10-38(57)50-42(32)59/h7,9,17-21,28,32H,4-6,8,10-16,22-25H2,1-3H3,(H,49,51,58)(H,50,57,59)/t32-/m1/s1
• InChIKey: QOJJFQNGLXNRRU-JGCGQSQUSA-N
• XLogP: 5.32
• TPSA: 142.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.95
LogP ≤ 5	5.32
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-[3-[[4-[(5,15,26-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]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[2,6-difluoro-4-[3-[[4-[(5,15,26-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]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]piperidine-2,6-dione (CID 170185435) is (3R)-3-[2,6-difluoro-4-[3-[[4-[(5,15,26-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]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[2,6-difluoro-4-[3-[[4-[(5,15,26-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]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[2,6-difluoro-4-[3-[[4-[(5,15,26-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]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]piperidine-2,6-dione is Cc1cc2cc(n1)-c1cnn(C)c1OCCCCCn1c(nc3ccc(CN4CCN(CC5CN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)C5)CC4)c(C)c31)NC2=O.

What is the InChIKey of (3R)-3-[2,6-difluoro-4-[3-[[4-[(5,15,26-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]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is QOJJFQNGLXNRRU-JGCGQSQUSA-N. The full InChI is InChI=1S/C44H50F2N10O4/c1-26-17-30-18-37(48-26)33-21-47-52(3)43(33)60-16-6-4-5-11-56-40-27(2)29(7-9-36(40)49-44(56)51-41(30)58)25-54-14-12-53(13-15-54)22-28-23-55(24-28)31-19-34(45)39(35(46)20-31)32-8-10-38(57)50-42(32)59/h7,9,17-21,28,32H,4-6,8,10-16,22-25H2,1-3H3,(H,49,51,58)(H,50,57,59)/t32-/m1/s1.

What are the key properties of (3R)-3-[2,6-difluoro-4-[3-[[4-[(5,15,26-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]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]piperidine-2,6-dione?

(3R)-3-[2,6-difluoro-4-[3-[[4-[(5,15,26-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]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 820.95 g/mol, XLogP of 5.32, 6 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-[3-[[4-[(5,15,26-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]piperazin-1-yl]methyl]azetidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170185435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).