(3R)-3-[2,6-difluoro-4-[2-[(3S)-3-methyl-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-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione

C43H49F2N9O4 — CID 170184989

About (3R)-3-[2,6-difluoro-4-[2-[(3S)-3-methyl-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-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione

(3R)-3-[2,6-difluoro-4-[2-[(3S)-3-methyl-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-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione (PubChem CID 170184989) has the molecular formula C43H49F2N9O4 and a molecular weight of 793.92 g/mol. Its IUPAC name is (3R)-3-[2,6-difluoro-4-[2-[(3S)-3-methyl-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-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[2,6-difluoro-4-[2-[(3S)-3-methyl-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-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione
• PubChem CID: 170184989
• Molecular Formula: C43H49F2N9O4
• Molecular Weight: 793.92 g/mol
• Exact Mass: 793.39
• IUPAC Name: (3R)-3-[2,6-difluoro-4-[2-[(3S)-3-methyl-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-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione
• SMILES: Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(CN4CCN(CCc5cc(F)c([C@H]6CCC(=O)NC6=O)c(F)c5)C[C@@H]4C)cc31)NC2=O
• InChI: InChI=1S/C43H49F2N9O4/c1-25-6-5-15-58-42-32(21-46-51(42)4)36-20-30(16-26(2)47-36)40(56)50-43-48-35-9-7-29(19-37(35)54(43)22-25)24-53-14-13-52(23-27(53)3)12-11-28-17-33(44)39(34(45)18-28)31-8-10-38(55)49-41(31)57/h7,9,16-21,25,27,31H,5-6,8,10-15,22-24H2,1-4H3,(H,48,50,56)(H,49,55,57)/t25-,27+,31-/m1/s1
• InChIKey: XBUHLRSDFXJQED-YHZWXPKMSA-N
• XLogP: 5.75
• TPSA: 139.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.92
LogP ≤ 5	5.75
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-[(3S)-3-methyl-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-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[2,6-difluoro-4-[2-[(3S)-3-methyl-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-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione (CID 170184989) is (3R)-3-[2,6-difluoro-4-[2-[(3S)-3-methyl-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-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[2,6-difluoro-4-[2-[(3S)-3-methyl-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-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[2,6-difluoro-4-[2-[(3S)-3-methyl-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-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione is Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(CN4CCN(CCc5cc(F)c([C@H]6CCC(=O)NC6=O)c(F)c5)C[C@@H]4C)cc31)NC2=O.

What is the InChIKey of (3R)-3-[2,6-difluoro-4-[2-[(3S)-3-methyl-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-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione?

The InChIKey is XBUHLRSDFXJQED-YHZWXPKMSA-N. The full InChI is InChI=1S/C43H49F2N9O4/c1-25-6-5-15-58-42-32(21-46-51(42)4)36-20-30(16-26(2)47-36)40(56)50-43-48-35-9-7-29(19-37(35)54(43)22-25)24-53-14-13-52(23-27(53)3)12-11-28-17-33(44)39(34(45)18-28)31-8-10-38(55)49-41(31)57/h7,9,16-21,25,27,31H,5-6,8,10-15,22-24H2,1-4H3,(H,48,50,56)(H,49,55,57)/t25-,27+,31-/m1/s1.

What are the key properties of (3R)-3-[2,6-difluoro-4-[2-[(3S)-3-methyl-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-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione?

(3R)-3-[2,6-difluoro-4-[2-[(3S)-3-methyl-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-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione has a molecular weight of 793.92 g/mol, XLogP of 5.75, 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-[(3S)-3-methyl-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-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170184989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).