(3R)-3-[2,6-difluoro-4-[1-[1-[(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]piperidine-4-carbonyl]azetidin-3-yl]oxyphenyl]piperidine-2,6-dione

C44H47F2N9O6 — CID 170185184

About (3R)-3-[2,6-difluoro-4-[1-[1-[(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]piperidine-4-carbonyl]azetidin-3-yl]oxyphenyl]piperidine-2,6-dione

(3R)-3-[2,6-difluoro-4-[1-[1-[(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]piperidine-4-carbonyl]azetidin-3-yl]oxyphenyl]piperidine-2,6-dione (PubChem CID 170185184) has the molecular formula C44H47F2N9O6 and a molecular weight of 835.91 g/mol. Its IUPAC name is (3R)-3-[2,6-difluoro-4-[1-[1-[(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]piperidine-4-carbonyl]azetidin-3-yl]oxyphenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[2,6-difluoro-4-[1-[1-[(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]piperidine-4-carbonyl]azetidin-3-yl]oxyphenyl]piperidine-2,6-dione
• PubChem CID: 170185184
• Molecular Formula: C44H47F2N9O6
• Molecular Weight: 835.91 g/mol
• Exact Mass: 835.36
• IUPAC Name: (3R)-3-[2,6-difluoro-4-[1-[1-[(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]piperidine-4-carbonyl]azetidin-3-yl]oxyphenyl]piperidine-2,6-dione
• SMILES: Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(N4CCC(C(=O)N5CC(Oc6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)C5)CC4)cc31)NC2=O
• InChI: InChI=1S/C44H47F2N9O6/c1-24-5-4-14-60-43-32(20-47-52(43)3)36-16-27(15-25(2)48-36)40(57)51-44-49-35-8-6-28(17-37(35)55(44)21-24)53-12-10-26(11-13-53)42(59)54-22-30(23-54)61-29-18-33(45)39(34(46)19-29)31-7-9-38(56)50-41(31)58/h6,8,15-20,24,26,30-31H,4-5,7,9-14,21-23H2,1-3H3,(H,49,51,57)(H,50,56,58)/t24-,31-/m1/s1
• InChIKey: JUCNRQATZUDLOI-WBBHLRKXSA-N
• XLogP: 5.51
• TPSA: 165.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.91
LogP ≤ 5	5.51
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-[2,6-difluoro-4-[1-[1-[(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]piperidine-4-carbonyl]azetidin-3-yl]oxyphenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[2,6-difluoro-4-[1-[1-[(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]piperidine-4-carbonyl]azetidin-3-yl]oxyphenyl]piperidine-2,6-dione (CID 170185184) is (3R)-3-[2,6-difluoro-4-[1-[1-[(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]piperidine-4-carbonyl]azetidin-3-yl]oxyphenyl]piperidine-2,6-dione.

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

The canonical SMILES for (3R)-3-[2,6-difluoro-4-[1-[1-[(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]piperidine-4-carbonyl]azetidin-3-yl]oxyphenyl]piperidine-2,6-dione is Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(N4CCC(C(=O)N5CC(Oc6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)C5)CC4)cc31)NC2=O.

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

The InChIKey is JUCNRQATZUDLOI-WBBHLRKXSA-N. The full InChI is InChI=1S/C44H47F2N9O6/c1-24-5-4-14-60-43-32(20-47-52(43)3)36-16-27(15-25(2)48-36)40(57)51-44-49-35-8-6-28(17-37(35)55(44)21-24)53-12-10-26(11-13-53)42(59)54-22-30(23-54)61-29-18-33(45)39(34(46)19-29)31-7-9-38(56)50-41(31)58/h6,8,15-20,24,26,30-31H,4-5,7,9-14,21-23H2,1-3H3,(H,49,51,57)(H,50,56,58)/t24-,31-/m1/s1.

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

(3R)-3-[2,6-difluoro-4-[1-[1-[(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]piperidine-4-carbonyl]azetidin-3-yl]oxyphenyl]piperidine-2,6-dione has a molecular weight of 835.91 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2,6-difluoro-4-[1-[1-[(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]piperidine-4-carbonyl]azetidin-3-yl]oxyphenyl]piperidine-2,6-dione is sourced from PubChem (CID 170185184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).