tert-butyl (4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C76H87F6N11O8 — CID 167551880

About tert-butyl (4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

tert-butyl (4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 167551880) has the molecular formula C76H87F6N11O8 and a molecular weight of 1396.59 g/mol. Its IUPAC name is tert-butyl (4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

• Compound Name: tert-butyl (4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 167551880
• Molecular Formula: C76H87F6N11O8
• Molecular Weight: 1396.59 g/mol
• Exact Mass: 1395.66
• IUPAC Name: tert-butyl (4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• SMILES: COc1cccc(F)c1-c1c(F)cc2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c2c1F)N(CCN(C)C)C(=O)[C@H]1CC[C@H](C)CN31.COc1cccc(F)c1-c1c(F)cc2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c2c1F)N(CCN(C)C)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN31
• InChI: InChI=1S/C40H47F3N6O5.C36H40F3N5O3/c1-21(2)32-33(22(3)14-15-44-32)49-34-24(18-26(42)30(31(34)43)29-25(41)12-11-13-28(29)53-10)35-36(38(49)51)46(17-16-45(8)9)37(50)27-20-47(23(4)19-48(27)35)39(52)54-40(5,6)7;1-19(2)30-31(21(4)13-14-40-30)44-32-22(17-24(38)28(29(32)39)27-23(37)9-8-10-26(27)47-7)33-34(36(44)46)42(16-15-41(5)6)35(45)25-12-11-20(3)18-43(25)33/h11-15,18,21,23,27H,16-17,19-20H2,1-10H3;8-10,13-14,17,19-20,25H,11-12,15-16,18H2,1-7H3/t23-,27-;20-,25+/m10/s1
• InChIKey: CMYXBSYOTFSXAV-PPQGIKHHSA-N
• XLogP: 13.06
• TPSA: 171.36 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1396.59
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of tert-butyl (4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 167551880) is tert-butyl (4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

What is the SMILES notation for tert-butyl (4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for tert-butyl (4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is COc1cccc(F)c1-c1c(F)cc2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c2c1F)N(CCN(C)C)C(=O)[C@H]1CC[C@H](C)CN31.COc1cccc(F)c1-c1c(F)cc2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c2c1F)N(CCN(C)C)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN31.

What is the InChIKey of tert-butyl (4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is CMYXBSYOTFSXAV-PPQGIKHHSA-N. The full InChI is InChI=1S/C40H47F3N6O5.C36H40F3N5O3/c1-21(2)32-33(22(3)14-15-44-32)49-34-24(18-26(42)30(31(34)43)29-25(41)12-11-13-28(29)53-10)35-36(38(49)51)46(17-16-45(8)9)37(50)27-20-47(23(4)19-48(27)35)39(52)54-40(5,6)7;1-19(2)30-31(21(4)13-14-40-30)44-32-22(17-24(38)28(29(32)39)27-23(37)9-8-10-26(27)47-7)33-34(36(44)46)42(16-15-41(5)6)35(45)25-12-11-20(3)18-43(25)33/h11-15,18,21,23,27H,16-17,19-20H2,1-10H3;8-10,13-14,17,19-20,25H,11-12,15-16,18H2,1-7H3/t23-,27-;20-,25+/m10/s1.

What are the key properties of tert-butyl (4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

tert-butyl (4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 1396.59 g/mol, XLogP of 13.06, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4S,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 167551880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).