(3R)-3-[2,6-difluoro-4-[4-[methyl-[[4-methyl-1-[(9S,12R)-3,5,27-trimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]piperidin-4-yl]methyl]amino]piperidin-1-yl]phenyl]piperidine-2,6-dione

C50H60F2N10O4 — CID 176725413

About (3R)-3-[2,6-difluoro-4-[4-[methyl-[[4-methyl-1-[(9S,12R)-3,5,27-trimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]piperidin-4-yl]methyl]amino]piperidin-1-yl]phenyl]piperidine-2,6-dione

(3R)-3-[2,6-difluoro-4-[4-[methyl-[[4-methyl-1-[(9S,12R)-3,5,27-trimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]piperidin-4-yl]methyl]amino]piperidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 176725413) has the molecular formula C50H60F2N10O4 and a molecular weight of 903.09 g/mol. Its IUPAC name is (3R)-3-[2,6-difluoro-4-[4-[methyl-[[4-methyl-1-[(9S,12R)-3,5,27-trimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]piperidin-4-yl]methyl]amino]piperidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[2,6-difluoro-4-[4-[methyl-[[4-methyl-1-[(9S,12R)-3,5,27-trimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]piperidin-4-yl]methyl]amino]piperidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 176725413
• Molecular Formula: C50H60F2N10O4
• Molecular Weight: 903.09 g/mol
• Exact Mass: 902.48
• IUPAC Name: (3R)-3-[2,6-difluoro-4-[4-[methyl-[[4-methyl-1-[(9S,12R)-3,5,27-trimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]piperidin-4-yl]methyl]amino]piperidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: Cc1cc2cc(n1)-c1c(C)nn(C)c1OC[C@H]1CC[C@H](C1)Cn1c(nc3ccc(N4CCC(C)(CN(C)C5CCN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)CC5)CC4)cc31)NC2=O
• InChI: InChI=1S/C50H60F2N10O4/c1-29-20-33-22-41(53-29)44-30(2)57-59(5)48(44)66-27-32-7-6-31(21-32)26-62-42-25-35(8-10-40(42)54-49(62)56-46(33)64)61-18-14-50(3,15-19-61)28-58(4)34-12-16-60(17-13-34)36-23-38(51)45(39(52)24-36)37-9-11-43(63)55-47(37)65/h8,10,20,22-25,31-32,34,37H,6-7,9,11-19,21,26-28H2,1-5H3,(H,54,56,64)(H,55,63,65)/t31-,32+,37-/m1/s1
• InChIKey: QJSIVNUHPGCDDB-KLNKRXHLSA-N
• XLogP: 7.52
• TPSA: 142.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.09
LogP ≤ 5	7.52
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-[methyl-[[4-methyl-1-[(9S,12R)-3,5,27-trimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]piperidin-4-yl]methyl]amino]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[2,6-difluoro-4-[4-[methyl-[[4-methyl-1-[(9S,12R)-3,5,27-trimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]piperidin-4-yl]methyl]amino]piperidin-1-yl]phenyl]piperidine-2,6-dione (CID 176725413) is (3R)-3-[2,6-difluoro-4-[4-[methyl-[[4-methyl-1-[(9S,12R)-3,5,27-trimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]piperidin-4-yl]methyl]amino]piperidin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[2,6-difluoro-4-[4-[methyl-[[4-methyl-1-[(9S,12R)-3,5,27-trimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]piperidin-4-yl]methyl]amino]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[2,6-difluoro-4-[4-[methyl-[[4-methyl-1-[(9S,12R)-3,5,27-trimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]piperidin-4-yl]methyl]amino]piperidin-1-yl]phenyl]piperidine-2,6-dione is Cc1cc2cc(n1)-c1c(C)nn(C)c1OC[C@H]1CC[C@H](C1)Cn1c(nc3ccc(N4CCC(C)(CN(C)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-[methyl-[[4-methyl-1-[(9S,12R)-3,5,27-trimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]piperidin-4-yl]methyl]amino]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is QJSIVNUHPGCDDB-KLNKRXHLSA-N. The full InChI is InChI=1S/C50H60F2N10O4/c1-29-20-33-22-41(53-29)44-30(2)57-59(5)48(44)66-27-32-7-6-31(21-32)26-62-42-25-35(8-10-40(42)54-49(62)56-46(33)64)61-18-14-50(3,15-19-61)28-58(4)34-12-16-60(17-13-34)36-23-38(51)45(39(52)24-36)37-9-11-43(63)55-47(37)65/h8,10,20,22-25,31-32,34,37H,6-7,9,11-19,21,26-28H2,1-5H3,(H,54,56,64)(H,55,63,65)/t31-,32+,37-/m1/s1.

What are the key properties of (3R)-3-[2,6-difluoro-4-[4-[methyl-[[4-methyl-1-[(9S,12R)-3,5,27-trimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]piperidin-4-yl]methyl]amino]piperidin-1-yl]phenyl]piperidine-2,6-dione?

(3R)-3-[2,6-difluoro-4-[4-[methyl-[[4-methyl-1-[(9S,12R)-3,5,27-trimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]piperidin-4-yl]methyl]amino]piperidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 903.09 g/mol, XLogP of 7.52, 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-[4-[methyl-[[4-methyl-1-[(9S,12R)-3,5,27-trimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]piperidin-4-yl]methyl]amino]piperidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 176725413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).