(3R)-3-[4-[4-[3-[(2R)-4-[(9S,12R)-5,27-dimethyl-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]-2-(methoxymethyl)piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

C50H59F2N11O5 — CID 176725115

About (3R)-3-[4-[4-[3-[(2R)-4-[(9S,12R)-5,27-dimethyl-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]-2-(methoxymethyl)piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

(3R)-3-[4-[4-[3-[(2R)-4-[(9S,12R)-5,27-dimethyl-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]-2-(methoxymethyl)piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 176725115) has the molecular formula C50H59F2N11O5 and a molecular weight of 932.09 g/mol. Its IUPAC name is (3R)-3-[4-[4-[3-[(2R)-4-[(9S,12R)-5,27-dimethyl-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]-2-(methoxymethyl)piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[4-[4-[3-[(2R)-4-[(9S,12R)-5,27-dimethyl-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]-2-(methoxymethyl)piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 176725115
• Molecular Formula: C50H59F2N11O5
• Molecular Weight: 932.09 g/mol
• Exact Mass: 931.47
• IUPAC Name: (3R)-3-[4-[4-[3-[(2R)-4-[(9S,12R)-5,27-dimethyl-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]-2-(methoxymethyl)piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: COC[C@H]1CN(c2ccc3nc4n(c3c2)C[C@@H]2CC[C@H](COc3c(cnn3C)-c3cc(cc(C)n3)C(=O)N4)C2)CCN1C1CN(C2CCN(c3cc(F)c([C@H]4CCC(=O)NC4=O)c(F)c3)CC2)C1
• InChI: InChI=1S/C50H59F2N11O5/c1-29-16-32-18-43(54-29)39-22-53-58(2)49(39)68-27-31-5-4-30(17-31)23-63-44-21-34(6-8-42(44)55-50(63)57-47(32)65)60-14-15-62(37(26-60)28-67-3)36-24-61(25-36)33-10-12-59(13-11-33)35-19-40(51)46(41(52)20-35)38-7-9-45(64)56-48(38)66/h6,8,16,18-22,30-31,33,36-38H,4-5,7,9-15,17,23-28H2,1-3H3,(H,55,57,65)(H,56,64,66)/t30-,31+,37-,38-/m1/s1
• InChIKey: CDWLAILVWZVYFH-XTYWNXKGSA-N
• XLogP: 5.49
• TPSA: 155.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.09
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[4-[3-[(2R)-4-[(9S,12R)-5,27-dimethyl-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]-2-(methoxymethyl)piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[4-[4-[3-[(2R)-4-[(9S,12R)-5,27-dimethyl-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]-2-(methoxymethyl)piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 176725115) is (3R)-3-[4-[4-[3-[(2R)-4-[(9S,12R)-5,27-dimethyl-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]-2-(methoxymethyl)piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[4-[4-[3-[(2R)-4-[(9S,12R)-5,27-dimethyl-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]-2-(methoxymethyl)piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[4-[4-[3-[(2R)-4-[(9S,12R)-5,27-dimethyl-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]-2-(methoxymethyl)piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is COC[C@H]1CN(c2ccc3nc4n(c3c2)C[C@@H]2CC[C@H](COc3c(cnn3C)-c3cc(cc(C)n3)C(=O)N4)C2)CCN1C1CN(C2CCN(c3cc(F)c([C@H]4CCC(=O)NC4=O)c(F)c3)CC2)C1.

What is the InChIKey of (3R)-3-[4-[4-[3-[(2R)-4-[(9S,12R)-5,27-dimethyl-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]-2-(methoxymethyl)piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The InChIKey is CDWLAILVWZVYFH-XTYWNXKGSA-N. The full InChI is InChI=1S/C50H59F2N11O5/c1-29-16-32-18-43(54-29)39-22-53-58(2)49(39)68-27-31-5-4-30(17-31)23-63-44-21-34(6-8-42(44)55-50(63)57-47(32)65)60-14-15-62(37(26-60)28-67-3)36-24-61(25-36)33-10-12-59(13-11-33)35-19-40(51)46(41(52)20-35)38-7-9-45(64)56-48(38)66/h6,8,16,18-22,30-31,33,36-38H,4-5,7,9-15,17,23-28H2,1-3H3,(H,55,57,65)(H,56,64,66)/t30-,31+,37-,38-/m1/s1.

What are the key properties of (3R)-3-[4-[4-[3-[(2R)-4-[(9S,12R)-5,27-dimethyl-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]-2-(methoxymethyl)piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

(3R)-3-[4-[4-[3-[(2R)-4-[(9S,12R)-5,27-dimethyl-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]-2-(methoxymethyl)piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 932.09 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[4-[3-[(2R)-4-[(9S,12R)-5,27-dimethyl-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]-2-(methoxymethyl)piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 176725115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).