(3R)-3-[2,6-difluoro-4-[(3R)-3-[4-[[(11R)-17-fluoro-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]methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione

C45H49F3N10O5 — CID 170184947

About (3R)-3-[2,6-difluoro-4-[(3R)-3-[4-[[(11R)-17-fluoro-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]methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione

(3R)-3-[2,6-difluoro-4-[(3R)-3-[4-[[(11R)-17-fluoro-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]methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 170184947) has the molecular formula C45H49F3N10O5 and a molecular weight of 866.95 g/mol. Its IUPAC name is (3R)-3-[2,6-difluoro-4-[(3R)-3-[4-[[(11R)-17-fluoro-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]methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[2,6-difluoro-4-[(3R)-3-[4-[[(11R)-17-fluoro-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]methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 170184947
• Molecular Formula: C45H49F3N10O5
• Molecular Weight: 866.95 g/mol
• Exact Mass: 866.38
• IUPAC Name: (3R)-3-[2,6-difluoro-4-[(3R)-3-[4-[[(11R)-17-fluoro-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]methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3cc(F)c(CN4CCN(C(=O)[C@@H]5CCN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)C5)CC4)cc31)NC2=O
• InChI: InChI=1S/C45H49F3N10O5/c1-25-5-4-14-63-44-32(21-49-54(44)3)36-16-28(15-26(2)50-36)41(60)53-45-51-37-20-33(46)29(17-38(37)58(45)22-25)23-55-10-12-56(13-11-55)43(62)27-8-9-57(24-27)30-18-34(47)40(35(48)19-30)31-6-7-39(59)52-42(31)61/h15-21,25,27,31H,4-14,22-24H2,1-3H3,(H,51,53,60)(H,52,59,61)/t25-,27-,31-/m1/s1
• InChIKey: AXNGFYGXDOJEMB-LMGPPYNSSA-N
• XLogP: 5.31
• TPSA: 159.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.95
LogP ≤ 5	5.31
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-[(3R)-3-[4-[[(11R)-17-fluoro-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]methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[2,6-difluoro-4-[(3R)-3-[4-[[(11R)-17-fluoro-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]methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione (CID 170184947) is (3R)-3-[2,6-difluoro-4-[(3R)-3-[4-[[(11R)-17-fluoro-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]methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[2,6-difluoro-4-[(3R)-3-[4-[[(11R)-17-fluoro-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]methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[2,6-difluoro-4-[(3R)-3-[4-[[(11R)-17-fluoro-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]methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione is Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3cc(F)c(CN4CCN(C(=O)[C@@H]5CCN(c6cc(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-[(3R)-3-[4-[[(11R)-17-fluoro-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]methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is AXNGFYGXDOJEMB-LMGPPYNSSA-N. The full InChI is InChI=1S/C45H49F3N10O5/c1-25-5-4-14-63-44-32(21-49-54(44)3)36-16-28(15-26(2)50-36)41(60)53-45-51-37-20-33(46)29(17-38(37)58(45)22-25)23-55-10-12-56(13-11-55)43(62)27-8-9-57(24-27)30-18-34(47)40(35(48)19-30)31-6-7-39(59)52-42(31)61/h15-21,25,27,31H,4-14,22-24H2,1-3H3,(H,51,53,60)(H,52,59,61)/t25-,27-,31-/m1/s1.

What are the key properties of (3R)-3-[2,6-difluoro-4-[(3R)-3-[4-[[(11R)-17-fluoro-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]methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?

(3R)-3-[2,6-difluoro-4-[(3R)-3-[4-[[(11R)-17-fluoro-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]methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 866.95 g/mol, XLogP of 5.31, 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-[(3R)-3-[4-[[(11R)-17-fluoro-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]methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170184947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).