(3R)-3-[4-[4-[(2R,5R)-2,5-dimethyl-4-[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]piperazin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

C46H54F2N10O4 — CID 170185180

About (3R)-3-[4-[4-[(2R,5R)-2,5-dimethyl-4-[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]piperazin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

(3R)-3-[4-[4-[(2R,5R)-2,5-dimethyl-4-[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]piperazin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 170185180) has the molecular formula C46H54F2N10O4 and a molecular weight of 849.00 g/mol. Its IUPAC name is (3R)-3-[4-[4-[(2R,5R)-2,5-dimethyl-4-[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]piperazin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[4-[4-[(2R,5R)-2,5-dimethyl-4-[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]piperazin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 170185180
• Molecular Formula: C46H54F2N10O4
• Molecular Weight: 849.00 g/mol
• Exact Mass: 848.43
• IUPAC Name: (3R)-3-[4-[4-[(2R,5R)-2,5-dimethyl-4-[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]piperazin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(N4C[C@@H](C)N(C5CCN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)CC5)C[C@H]4C)cc31)NC2=O
• InChI: InChI=1S/C46H54F2N10O4/c1-26-7-6-16-62-45-35(22-49-54(45)5)39-18-30(17-27(2)50-39)43(60)53-46-51-38-10-8-32(21-40(38)58(46)23-26)57-25-28(3)56(24-29(57)4)31-12-14-55(15-13-31)33-19-36(47)42(37(48)20-33)34-9-11-41(59)52-44(34)61/h8,10,17-22,26,28-29,31,34H,6-7,9,11-16,23-25H2,1-5H3,(H,51,53,60)(H,52,59,61)/t26-,28-,29-,34-/m1/s1
• InChIKey: SLRXZDGZHJTWFK-ZLXUNRMYSA-N
• XLogP: 6.57
• TPSA: 142.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.00
LogP ≤ 5	6.57
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-[4-[4-[(2R,5R)-2,5-dimethyl-4-[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]piperazin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[4-[4-[(2R,5R)-2,5-dimethyl-4-[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]piperazin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 170185180) is (3R)-3-[4-[4-[(2R,5R)-2,5-dimethyl-4-[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]piperazin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[4-[4-[(2R,5R)-2,5-dimethyl-4-[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]piperazin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[4-[4-[(2R,5R)-2,5-dimethyl-4-[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]piperazin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(N4C[C@@H](C)N(C5CCN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)CC5)C[C@H]4C)cc31)NC2=O.

What is the InChIKey of (3R)-3-[4-[4-[(2R,5R)-2,5-dimethyl-4-[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]piperazin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The InChIKey is SLRXZDGZHJTWFK-ZLXUNRMYSA-N. The full InChI is InChI=1S/C46H54F2N10O4/c1-26-7-6-16-62-45-35(22-49-54(45)5)39-18-30(17-27(2)50-39)43(60)53-46-51-38-10-8-32(21-40(38)58(46)23-26)57-25-28(3)56(24-29(57)4)31-12-14-55(15-13-31)33-19-36(47)42(37(48)20-33)34-9-11-41(59)52-44(34)61/h8,10,17-22,26,28-29,31,34H,6-7,9,11-16,23-25H2,1-5H3,(H,51,53,60)(H,52,59,61)/t26-,28-,29-,34-/m1/s1.

What are the key properties of (3R)-3-[4-[4-[(2R,5R)-2,5-dimethyl-4-[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]piperazin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

(3R)-3-[4-[4-[(2R,5R)-2,5-dimethyl-4-[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]piperazin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 849.00 g/mol, XLogP of 6.57, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[4-[(2R,5R)-2,5-dimethyl-4-[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]piperazin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 170185180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).