(3R)-3-[2,6-difluoro-4-[4-[4-[(9S,12R)-18-methoxy-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),3,15,17,19,21,25(29),26-nonaen-17-yl]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione

C47H54F2N10O5 — CID 176725266

About (3R)-3-[2,6-difluoro-4-[4-[4-[(9S,12R)-18-methoxy-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),3,15,17,19,21,25(29),26-nonaen-17-yl]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione

(3R)-3-[2,6-difluoro-4-[4-[4-[(9S,12R)-18-methoxy-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),3,15,17,19,21,25(29),26-nonaen-17-yl]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 176725266) has the molecular formula C47H54F2N10O5 and a molecular weight of 877.01 g/mol. Its IUPAC name is (3R)-3-[2,6-difluoro-4-[4-[4-[(9S,12R)-18-methoxy-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),3,15,17,19,21,25(29),26-nonaen-17-yl]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[2,6-difluoro-4-[4-[4-[(9S,12R)-18-methoxy-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),3,15,17,19,21,25(29),26-nonaen-17-yl]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 176725266
• Molecular Formula: C47H54F2N10O5
• Molecular Weight: 877.01 g/mol
• Exact Mass: 876.42
• IUPAC Name: (3R)-3-[2,6-difluoro-4-[4-[4-[(9S,12R)-18-methoxy-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),3,15,17,19,21,25(29),26-nonaen-17-yl]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: COc1cc2nc3n(c2cc1N1CCN(C2CCN(c4cc(F)c([C@H]5CCC(=O)NC5=O)c(F)c4)CC2)CC1)C[C@@H]1CC[C@H](COc2c(c(C)nn2C)-c2cc(cc(C)n2)C(=O)N3)C1
• InChI: InChI=1S/C47H54F2N10O5/c1-26-17-30-19-37(50-26)42-27(2)54-55(3)46(42)64-25-29-6-5-28(18-29)24-59-38-23-39(40(63-4)22-36(38)51-47(59)53-44(30)61)58-15-13-57(14-16-58)31-9-11-56(12-10-31)32-20-34(48)43(35(49)21-32)33-7-8-41(60)52-45(33)62/h17,19-23,28-29,31,33H,5-16,18,24-25H2,1-4H3,(H,51,53,61)(H,52,60,62)/t28-,29+,33-/m1/s1
• InChIKey: DJQIJTACAZIWHW-ZLWRCJDJSA-N
• XLogP: 6.11
• TPSA: 151.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.01
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
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-[4-[4-[(9S,12R)-18-methoxy-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),3,15,17,19,21,25(29),26-nonaen-17-yl]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[2,6-difluoro-4-[4-[4-[(9S,12R)-18-methoxy-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),3,15,17,19,21,25(29),26-nonaen-17-yl]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione (CID 176725266) is (3R)-3-[2,6-difluoro-4-[4-[4-[(9S,12R)-18-methoxy-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),3,15,17,19,21,25(29),26-nonaen-17-yl]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-[(9S,12R)-18-methoxy-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),3,15,17,19,21,25(29),26-nonaen-17-yl]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[2,6-difluoro-4-[4-[4-[(9S,12R)-18-methoxy-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),3,15,17,19,21,25(29),26-nonaen-17-yl]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione is COc1cc2nc3n(c2cc1N1CCN(C2CCN(c4cc(F)c([C@H]5CCC(=O)NC5=O)c(F)c4)CC2)CC1)C[C@@H]1CC[C@H](COc2c(c(C)nn2C)-c2cc(cc(C)n2)C(=O)N3)C1.

What is the InChIKey of (3R)-3-[2,6-difluoro-4-[4-[4-[(9S,12R)-18-methoxy-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),3,15,17,19,21,25(29),26-nonaen-17-yl]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is DJQIJTACAZIWHW-ZLWRCJDJSA-N. The full InChI is InChI=1S/C47H54F2N10O5/c1-26-17-30-19-37(50-26)42-27(2)54-55(3)46(42)64-25-29-6-5-28(18-29)24-59-38-23-39(40(63-4)22-36(38)51-47(59)53-44(30)61)58-15-13-57(14-16-58)31-9-11-56(12-10-31)32-20-34(48)43(35(49)21-32)33-7-8-41(60)52-45(33)62/h17,19-23,28-29,31,33H,5-16,18,24-25H2,1-4H3,(H,51,53,61)(H,52,60,62)/t28-,29+,33-/m1/s1.

What are the key properties of (3R)-3-[2,6-difluoro-4-[4-[4-[(9S,12R)-18-methoxy-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),3,15,17,19,21,25(29),26-nonaen-17-yl]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

(3R)-3-[2,6-difluoro-4-[4-[4-[(9S,12R)-18-methoxy-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),3,15,17,19,21,25(29),26-nonaen-17-yl]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 877.01 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2,6-difluoro-4-[4-[4-[(9S,12R)-18-methoxy-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),3,15,17,19,21,25(29),26-nonaen-17-yl]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 176725266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).