(3R)-3-[2,6-difluoro-4-[4-[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]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione

C45H51F2N9O4 — CID 170185133

About (3R)-3-[2,6-difluoro-4-[4-[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]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione

(3R)-3-[2,6-difluoro-4-[4-[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]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 170185133) has the molecular formula C45H51F2N9O4 and a molecular weight of 819.96 g/mol. Its IUPAC name is (3R)-3-[2,6-difluoro-4-[4-[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]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[2,6-difluoro-4-[4-[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]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 170185133
• Molecular Formula: C45H51F2N9O4
• Molecular Weight: 819.96 g/mol
• Exact Mass: 819.40
• IUPAC Name: (3R)-3-[2,6-difluoro-4-[4-[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]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(C4CCN(C5CCN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)CC5)CC4)cc31)NC2=O
• InChI: InChI=1S/C45H51F2N9O4/c1-26-5-4-18-60-44-34(24-48-53(44)3)38-20-30(19-27(2)49-38)42(58)52-45-50-37-8-6-29(21-39(37)56(45)25-26)28-10-14-54(15-11-28)31-12-16-55(17-13-31)32-22-35(46)41(36(47)23-32)33-7-9-40(57)51-43(33)59/h6,8,19-24,26,28,31,33H,4-5,7,9-18,25H2,1-3H3,(H,50,52,58)(H,51,57,59)/t26-,33-/m1/s1
• InChIKey: YPKVNDNPJQVGLT-UTONBFNKSA-N
• XLogP: 6.85
• TPSA: 139.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.96
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[(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]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[2,6-difluoro-4-[4-[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]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione (CID 170185133) is (3R)-3-[2,6-difluoro-4-[4-[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]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

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

The canonical SMILES for (3R)-3-[2,6-difluoro-4-[4-[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]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione is Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(C4CCN(C5CCN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)CC5)CC4)cc31)NC2=O.

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

The InChIKey is YPKVNDNPJQVGLT-UTONBFNKSA-N. The full InChI is InChI=1S/C45H51F2N9O4/c1-26-5-4-18-60-44-34(24-48-53(44)3)38-20-30(19-27(2)49-38)42(58)52-45-50-37-8-6-29(21-39(37)56(45)25-26)28-10-14-54(15-11-28)31-12-16-55(17-13-31)32-22-35(46)41(36(47)23-32)33-7-9-40(57)51-43(33)59/h6,8,19-24,26,28,31,33H,4-5,7,9-18,25H2,1-3H3,(H,50,52,58)(H,51,57,59)/t26-,33-/m1/s1.

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

(3R)-3-[2,6-difluoro-4-[4-[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]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 819.96 g/mol, XLogP of 6.85, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2,6-difluoro-4-[4-[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]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170185133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).