(3R)-3-[4-[4-[2-[[(10S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.02,6.010,12.014,22.015,20]nonacosa-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

C42H46F2N10O4 — CID 170185723

About (3R)-3-[4-[4-[2-[[(10S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.02,6.010,12.014,22.015,20]nonacosa-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

(3R)-3-[4-[4-[2-[[(10S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.02,6.010,12.014,22.015,20]nonacosa-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 170185723) has the molecular formula C42H46F2N10O4 and a molecular weight of 792.89 g/mol. Its IUPAC name is (3R)-3-[4-[4-[2-[[(10S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.02,6.010,12.014,22.015,20]nonacosa-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[4-[4-[2-[[(10S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.02,6.010,12.014,22.015,20]nonacosa-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 170185723
• Molecular Formula: C42H46F2N10O4
• Molecular Weight: 792.89 g/mol
• Exact Mass: 792.37
• IUPAC Name: (3R)-3-[4-[4-[2-[[(10S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.02,6.010,12.014,22.015,20]nonacosa-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: Cc1cc2cc(n1)-c1cnn(C)c1OCC[C@@H]1C[C@H]1Cn1c(nc3ccc(NCCNC4CCN(c5cc(F)c([C@H]6CCC(=O)NC6=O)c(F)c5)CC4)cc31)NC2=O
• InChI: InChI=1S/C42H46F2N10O4/c1-23-15-25-17-35(48-23)31-21-47-52(2)41(31)58-14-9-24-16-26(24)22-54-36-18-28(3-5-34(36)49-42(54)51-39(25)56)46-11-10-45-27-7-12-53(13-8-27)29-19-32(43)38(33(44)20-29)30-4-6-37(55)50-40(30)57/h3,5,15,17-21,24,26-27,30,45-46H,4,6-14,16,22H2,1-2H3,(H,49,51,56)(H,50,55,57)/t24-,26+,30-/m1/s1
• InChIKey: ACAGBNKHYHAMRO-MQRABVPWSA-N
• XLogP: 5.28
• TPSA: 160.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.89
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[4-[2-[[(10S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.02,6.010,12.014,22.015,20]nonacosa-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[4-[4-[2-[[(10S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.02,6.010,12.014,22.015,20]nonacosa-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 170185723) is (3R)-3-[4-[4-[2-[[(10S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.02,6.010,12.014,22.015,20]nonacosa-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[4-[4-[2-[[(10S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.02,6.010,12.014,22.015,20]nonacosa-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[4-[4-[2-[[(10S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.02,6.010,12.014,22.015,20]nonacosa-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is Cc1cc2cc(n1)-c1cnn(C)c1OCC[C@@H]1C[C@H]1Cn1c(nc3ccc(NCCNC4CCN(c5cc(F)c([C@H]6CCC(=O)NC6=O)c(F)c5)CC4)cc31)NC2=O.

What is the InChIKey of (3R)-3-[4-[4-[2-[[(10S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.02,6.010,12.014,22.015,20]nonacosa-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The InChIKey is ACAGBNKHYHAMRO-MQRABVPWSA-N. The full InChI is InChI=1S/C42H46F2N10O4/c1-23-15-25-17-35(48-23)31-21-47-52(2)41(31)58-14-9-24-16-26(24)22-54-36-18-28(3-5-34(36)49-42(54)51-39(25)56)46-11-10-45-27-7-12-53(13-8-27)29-19-32(43)38(33(44)20-29)30-4-6-37(55)50-40(30)57/h3,5,15,17-21,24,26-27,30,45-46H,4,6-14,16,22H2,1-2H3,(H,49,51,56)(H,50,55,57)/t24-,26+,30-/m1/s1.

What are the key properties of (3R)-3-[4-[4-[2-[[(10S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.02,6.010,12.014,22.015,20]nonacosa-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

(3R)-3-[4-[4-[2-[[(10S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.02,6.010,12.014,22.015,20]nonacosa-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 792.89 g/mol, XLogP of 5.28, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[4-[2-[[(10S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.02,6.010,12.014,22.015,20]nonacosa-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]amino]ethylamino]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 170185723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).