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

C43H50F2N10O5 — CID 170185195

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

(3R)-3-[2,6-difluoro-4-[2-[(3R)-3-(methoxymethyl)-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]piperazin-1-yl]ethylamino]phenyl]piperidine-2,6-dione (PubChem CID 170185195) has the molecular formula C43H50F2N10O5 and a molecular weight of 824.93 g/mol. Its IUPAC name is (3R)-3-[2,6-difluoro-4-[2-[(3R)-3-(methoxymethyl)-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]piperazin-1-yl]ethylamino]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[2,6-difluoro-4-[2-[(3R)-3-(methoxymethyl)-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]piperazin-1-yl]ethylamino]phenyl]piperidine-2,6-dione
• PubChem CID: 170185195
• Molecular Formula: C43H50F2N10O5
• Molecular Weight: 824.93 g/mol
• Exact Mass: 824.39
• IUPAC Name: (3R)-3-[2,6-difluoro-4-[2-[(3R)-3-(methoxymethyl)-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]piperazin-1-yl]ethylamino]phenyl]piperidine-2,6-dione
• SMILES: COC[C@H]1CN(CCNc2cc(F)c([C@H]3CCC(=O)NC3=O)c(F)c2)CCN1c1ccc2nc3n(c2c1)C[C@H](C)CCCOc1c(cnn1C)-c1cc(cc(C)n1)C(=O)N3
• InChI: InChI=1S/C43H50F2N10O5/c1-25-6-5-15-60-42-32(21-47-52(42)3)36-17-27(16-26(2)48-36)40(57)51-43-49-35-9-7-29(20-37(35)55(43)22-25)54-14-13-53(23-30(54)24-59-4)12-11-46-28-18-33(44)39(34(45)19-28)31-8-10-38(56)50-41(31)58/h7,9,16-21,25,30-31,46H,5-6,8,10-15,22-24H2,1-4H3,(H,49,51,57)(H,50,56,58)/t25-,30-,31-/m1/s1
• InChIKey: HAEZNAWOKXCTJA-KVXGTOJUSA-N
• XLogP: 5.25
• TPSA: 160.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.93
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[(3R)-3-(methoxymethyl)-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]piperazin-1-yl]ethylamino]phenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[2,6-difluoro-4-[2-[(3R)-3-(methoxymethyl)-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]piperazin-1-yl]ethylamino]phenyl]piperidine-2,6-dione (CID 170185195) is (3R)-3-[2,6-difluoro-4-[2-[(3R)-3-(methoxymethyl)-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]piperazin-1-yl]ethylamino]phenyl]piperidine-2,6-dione.

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

The canonical SMILES for (3R)-3-[2,6-difluoro-4-[2-[(3R)-3-(methoxymethyl)-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]piperazin-1-yl]ethylamino]phenyl]piperidine-2,6-dione is COC[C@H]1CN(CCNc2cc(F)c([C@H]3CCC(=O)NC3=O)c(F)c2)CCN1c1ccc2nc3n(c2c1)C[C@H](C)CCCOc1c(cnn1C)-c1cc(cc(C)n1)C(=O)N3.

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

The InChIKey is HAEZNAWOKXCTJA-KVXGTOJUSA-N. The full InChI is InChI=1S/C43H50F2N10O5/c1-25-6-5-15-60-42-32(21-47-52(42)3)36-17-27(16-26(2)48-36)40(57)51-43-49-35-9-7-29(20-37(35)55(43)22-25)54-14-13-53(23-30(54)24-59-4)12-11-46-28-18-33(44)39(34(45)19-28)31-8-10-38(56)50-41(31)58/h7,9,16-21,25,30-31,46H,5-6,8,10-15,22-24H2,1-4H3,(H,49,51,57)(H,50,56,58)/t25-,30-,31-/m1/s1.

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

(3R)-3-[2,6-difluoro-4-[2-[(3R)-3-(methoxymethyl)-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]piperazin-1-yl]ethylamino]phenyl]piperidine-2,6-dione has a molecular weight of 824.93 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2,6-difluoro-4-[2-[(3R)-3-(methoxymethyl)-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]piperazin-1-yl]ethylamino]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170185195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).