tert-butyl (7R)-11,13-difluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate;(7R)-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C63H63F6N9O8 — CID 167621435

About tert-butyl (7R)-11,13-difluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate;(7R)-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

tert-butyl (7R)-11,13-difluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate;(7R)-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (PubChem CID 167621435) has the molecular formula C63H63F6N9O8 and a molecular weight of 1188.24 g/mol. Its IUPAC name is tert-butyl (7R)-11,13-difluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate;(7R)-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

Molecular Properties

• Compound Name: tert-butyl (7R)-11,13-difluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate;(7R)-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
• PubChem CID: 167621435
• Molecular Formula: C63H63F6N9O8
• Molecular Weight: 1188.24 g/mol
• Exact Mass: 1187.47
• IUPAC Name: tert-butyl (7R)-11,13-difluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate;(7R)-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
• SMILES: COc1cccc(F)c1-c1c(F)c2c3c(nc(=O)n(-c4c(C)ccnc4C(C)C)c3c1F)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1CO2.Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(F)c(-c4c(O)cccc4F)c(F)c31)OC[C@H]1CCCCN21
• InChI: InChI=1S/C34H36F3N5O5.C29H27F3N4O3/c1-17(2)27-28(18(3)11-12-38-27)42-29-24-30(26(37)23(25(29)36)22-20(35)9-8-10-21(22)45-7)46-16-19-15-40(33(44)47-34(4,5)6)13-14-41(19)31(24)39-32(42)43;1-14(2)24-25(15(3)10-11-33-24)36-26-21-27(23(32)20(22(26)31)19-17(30)8-6-9-18(19)37)39-13-16-7-4-5-12-35(16)28(21)34-29(36)38/h8-12,17,19H,13-16H2,1-7H3;6,8-11,14,16,37H,4-5,7,12-13H2,1-3H3/t19-;16-/m11/s1
• InChIKey: MMMMMJZMQGWDKH-ZQICQDEWSA-N
• XLogP: 11.88
• TPSA: 179.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.24
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-11,13-difluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate;(7R)-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

The IUPAC name of tert-butyl (7R)-11,13-difluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate;(7R)-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (CID 167621435) is tert-butyl (7R)-11,13-difluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate;(7R)-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

What is the SMILES notation for tert-butyl (7R)-11,13-difluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate;(7R)-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

The canonical SMILES for tert-butyl (7R)-11,13-difluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate;(7R)-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is COc1cccc(F)c1-c1c(F)c2c3c(nc(=O)n(-c4c(C)ccnc4C(C)C)c3c1F)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1CO2.Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(F)c(-c4c(O)cccc4F)c(F)c31)OC[C@H]1CCCCN21.

What is the InChIKey of tert-butyl (7R)-11,13-difluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate;(7R)-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

The InChIKey is MMMMMJZMQGWDKH-ZQICQDEWSA-N. The full InChI is InChI=1S/C34H36F3N5O5.C29H27F3N4O3/c1-17(2)27-28(18(3)11-12-38-27)42-29-24-30(26(37)23(25(29)36)22-20(35)9-8-10-21(22)45-7)46-16-19-15-40(33(44)47-34(4,5)6)13-14-41(19)31(24)39-32(42)43;1-14(2)24-25(15(3)10-11-33-24)36-26-21-27(23(32)20(22(26)31)19-17(30)8-6-9-18(19)37)39-13-16-7-4-5-12-35(16)28(21)34-29(36)38/h8-12,17,19H,13-16H2,1-7H3;6,8-11,14,16,37H,4-5,7,12-13H2,1-3H3/t19-;16-/m11/s1.

What are the key properties of tert-butyl (7R)-11,13-difluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate;(7R)-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

tert-butyl (7R)-11,13-difluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate;(7R)-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one has a molecular weight of 1188.24 g/mol, XLogP of 11.88, 7 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7R)-11,13-difluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate;(7R)-11,13-difluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is sourced from PubChem (CID 167621435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).