(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]piperidine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione

C45H48F3N9O5 — CID 170185130

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]piperidine-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]piperidine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 170185130) has the molecular formula C45H48F3N9O5 and a molecular weight of 851.93 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]piperidine-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]piperidine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 170185130
• Molecular Formula: C45H48F3N9O5
• Molecular Weight: 851.93 g/mol
• Exact Mass: 851.37
• 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]piperidine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3cc(F)c(C4CCN(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/C45H48F3N9O5/c1-24-5-4-14-62-44-32(21-49-54(44)3)36-16-28(15-25(2)50-36)41(59)53-45-51-37-20-33(46)31(19-38(37)57(45)22-24)26-8-11-55(12-9-26)43(61)27-10-13-56(23-27)29-17-34(47)40(35(48)18-29)30-6-7-39(58)52-42(30)60/h15-21,24,26-27,30H,4-14,22-23H2,1-3H3,(H,51,53,59)(H,52,58,60)/t24-,27-,30-/m1/s1
• InChIKey: ZYFMAIDHOXBQOF-UCVANPEUSA-N
• XLogP: 6.37
• TPSA: 156.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.93
LogP ≤ 5	6.37
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-[(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]piperidine-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]piperidine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione (CID 170185130) 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]piperidine-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]piperidine-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]piperidine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione is Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3cc(F)c(C4CCN(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]piperidine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is ZYFMAIDHOXBQOF-UCVANPEUSA-N. The full InChI is InChI=1S/C45H48F3N9O5/c1-24-5-4-14-62-44-32(21-49-54(44)3)36-16-28(15-25(2)50-36)41(59)53-45-51-37-20-33(46)31(19-38(37)57(45)22-24)26-8-11-55(12-9-26)43(61)27-10-13-56(23-27)29-17-34(47)40(35(48)18-29)30-6-7-39(58)52-42(30)60/h15-21,24,26-27,30H,4-14,22-23H2,1-3H3,(H,51,53,59)(H,52,58,60)/t24-,27-,30-/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]piperidine-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]piperidine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 851.93 g/mol, XLogP of 6.37, 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-[(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]piperidine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170185130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).