(3R)-3-[2,6-difluoro-4-[4-[(2R)-4-[(9S,12R)-5-(2-methoxyethyl)-3,27-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]piperidin-1-yl]phenyl]piperidine-2,6-dione

C50H60F2N10O6 — CID 176725254

About (3R)-3-[2,6-difluoro-4-[4-[(2R)-4-[(9S,12R)-5-(2-methoxyethyl)-3,27-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]piperidin-1-yl]phenyl]piperidine-2,6-dione

(3R)-3-[2,6-difluoro-4-[4-[(2R)-4-[(9S,12R)-5-(2-methoxyethyl)-3,27-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]piperidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 176725254) has the molecular formula C50H60F2N10O6 and a molecular weight of 935.09 g/mol. Its IUPAC name is (3R)-3-[2,6-difluoro-4-[4-[(2R)-4-[(9S,12R)-5-(2-methoxyethyl)-3,27-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]piperidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[2,6-difluoro-4-[4-[(2R)-4-[(9S,12R)-5-(2-methoxyethyl)-3,27-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]piperidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 176725254
• Molecular Formula: C50H60F2N10O6
• Molecular Weight: 935.09 g/mol
• Exact Mass: 934.47
• IUPAC Name: (3R)-3-[2,6-difluoro-4-[4-[(2R)-4-[(9S,12R)-5-(2-methoxyethyl)-3,27-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]piperidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: COCCn1nc(C)c2c1OC[C@H]1CC[C@H](C1)Cn1c(nc3ccc(N4CCN(C5CCN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)CC5)[C@@H](COC)C4)cc31)NC(=O)c1cc(C)nc-2c1
• InChI: InChI=1S/C50H60F2N10O6/c1-29-19-33-21-42(53-29)45-30(2)57-62(17-18-66-3)49(45)68-27-32-6-5-31(20-32)25-61-43-24-35(7-9-41(43)54-50(61)56-47(33)64)59-15-16-60(37(26-59)28-67-4)34-11-13-58(14-12-34)36-22-39(51)46(40(52)23-36)38-8-10-44(63)55-48(38)65/h7,9,19,21-24,31-32,34,37-38H,5-6,8,10-18,20,25-28H2,1-4H3,(H,54,56,64)(H,55,63,65)/t31-,32+,37-,38-/m1/s1
• InChIKey: MTVWBYOCBMDWDT-ATEHKYKJSA-N
• XLogP: 6.22
• TPSA: 161.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.09
LogP ≤ 5	6.22
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-[2,6-difluoro-4-[4-[(2R)-4-[(9S,12R)-5-(2-methoxyethyl)-3,27-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]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[2,6-difluoro-4-[4-[(2R)-4-[(9S,12R)-5-(2-methoxyethyl)-3,27-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]piperidin-1-yl]phenyl]piperidine-2,6-dione (CID 176725254) is (3R)-3-[2,6-difluoro-4-[4-[(2R)-4-[(9S,12R)-5-(2-methoxyethyl)-3,27-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]piperidin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[2,6-difluoro-4-[4-[(2R)-4-[(9S,12R)-5-(2-methoxyethyl)-3,27-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]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[2,6-difluoro-4-[4-[(2R)-4-[(9S,12R)-5-(2-methoxyethyl)-3,27-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]piperidin-1-yl]phenyl]piperidine-2,6-dione is COCCn1nc(C)c2c1OC[C@H]1CC[C@H](C1)Cn1c(nc3ccc(N4CCN(C5CCN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)CC5)[C@@H](COC)C4)cc31)NC(=O)c1cc(C)nc-2c1.

What is the InChIKey of (3R)-3-[2,6-difluoro-4-[4-[(2R)-4-[(9S,12R)-5-(2-methoxyethyl)-3,27-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]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is MTVWBYOCBMDWDT-ATEHKYKJSA-N. The full InChI is InChI=1S/C50H60F2N10O6/c1-29-19-33-21-42(53-29)45-30(2)57-62(17-18-66-3)49(45)68-27-32-6-5-31(20-32)25-61-43-24-35(7-9-41(43)54-50(61)56-47(33)64)59-15-16-60(37(26-59)28-67-4)34-11-13-58(14-12-34)36-22-39(51)46(40(52)23-36)38-8-10-44(63)55-48(38)65/h7,9,19,21-24,31-32,34,37-38H,5-6,8,10-18,20,25-28H2,1-4H3,(H,54,56,64)(H,55,63,65)/t31-,32+,37-,38-/m1/s1.

What are the key properties of (3R)-3-[2,6-difluoro-4-[4-[(2R)-4-[(9S,12R)-5-(2-methoxyethyl)-3,27-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]piperidin-1-yl]phenyl]piperidine-2,6-dione?

(3R)-3-[2,6-difluoro-4-[4-[(2R)-4-[(9S,12R)-5-(2-methoxyethyl)-3,27-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]piperidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 935.09 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2,6-difluoro-4-[4-[(2R)-4-[(9S,12R)-5-(2-methoxyethyl)-3,27-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]piperidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 176725254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).