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

C86H92F6N12O12 — CID 167658781

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

tert-butyl (4R,7R)-9-(azetidin-3-yl)-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;tert-butyl (4R,7R)-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-9-(1-phenylmethoxycarbonylazetidin-3-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate (PubChem CID 167658781) has the molecular formula C86H92F6N12O12 and a molecular weight of 1599.74 g/mol. Its IUPAC name is tert-butyl (4R,7R)-9-(azetidin-3-yl)-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;tert-butyl (4R,7R)-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-9-(1-phenylmethoxycarbonylazetidin-3-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7R)-9-(azetidin-3-yl)-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;tert-butyl (4R,7R)-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-9-(1-phenylmethoxycarbonylazetidin-3-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
• PubChem CID: 167658781
• Molecular Formula: C86H92F6N12O12
• Molecular Weight: 1599.74 g/mol
• Exact Mass: 1598.69
• IUPAC Name: tert-butyl (4R,7R)-9-(azetidin-3-yl)-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;tert-butyl (4R,7R)-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-9-(1-phenylmethoxycarbonylazetidin-3-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
• SMILES: COc1cccc(F)c1-c1c(F)cc2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c2c1F)N(C1CN(C(=O)OCc2ccccc2)C1)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN31.COc1cccc(F)c1-c1c(F)cc2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c2c1F)N(C1CNC1)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN31
• InChI: InChI=1S/C47H49F3N6O7.C39H43F3N6O5/c1-25(2)38-39(26(3)17-18-51-38)56-40-30(19-32(49)36(37(40)50)35-31(48)15-12-16-34(35)61-8)41-42(44(56)58)55(29-21-52(22-29)45(59)62-24-28-13-10-9-11-14-28)43(57)33-23-53(27(4)20-54(33)41)46(60)63-47(5,6)7;1-19(2)31-32(20(3)12-13-44-31)48-33-23(14-25(41)29(30(33)42)28-24(40)10-9-11-27(28)52-8)34-35(37(48)50)47(22-15-43-16-22)36(49)26-18-45(21(4)17-46(26)34)38(51)53-39(5,6)7/h9-19,25,27,29,33H,20-24H2,1-8H3;9-14,19,21-22,26,43H,15-18H2,1-8H3/t27-,33-;21-,26-/m11/s1
• InChIKey: RQOLZGZFUNLPPJ-SMPMJBHMSA-N
• XLogP: 14.14
• TPSA: 235.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1599.74
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (4R,7R)-9-(azetidin-3-yl)-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;tert-butyl (4R,7R)-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-9-(1-phenylmethoxycarbonylazetidin-3-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate (CID 167658781) is tert-butyl (4R,7R)-9-(azetidin-3-yl)-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;tert-butyl (4R,7R)-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-9-(1-phenylmethoxycarbonylazetidin-3-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate.

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

The canonical SMILES for tert-butyl (4R,7R)-9-(azetidin-3-yl)-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;tert-butyl (4R,7R)-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-9-(1-phenylmethoxycarbonylazetidin-3-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate is COc1cccc(F)c1-c1c(F)cc2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c2c1F)N(C1CN(C(=O)OCc2ccccc2)C1)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN31.COc1cccc(F)c1-c1c(F)cc2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c2c1F)N(C1CNC1)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-(azetidin-3-yl)-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;tert-butyl (4R,7R)-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-9-(1-phenylmethoxycarbonylazetidin-3-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?

The InChIKey is RQOLZGZFUNLPPJ-SMPMJBHMSA-N. The full InChI is InChI=1S/C47H49F3N6O7.C39H43F3N6O5/c1-25(2)38-39(26(3)17-18-51-38)56-40-30(19-32(49)36(37(40)50)35-31(48)15-12-16-34(35)61-8)41-42(44(56)58)55(29-21-52(22-29)45(59)62-24-28-13-10-9-11-14-28)43(57)33-23-53(27(4)20-54(33)41)46(60)63-47(5,6)7;1-19(2)31-32(20(3)12-13-44-31)48-33-23(14-25(41)29(30(33)42)28-24(40)10-9-11-27(28)52-8)34-35(37(48)50)47(22-15-43-16-22)36(49)26-18-45(21(4)17-46(26)34)38(51)53-39(5,6)7/h9-19,25,27,29,33H,20-24H2,1-8H3;9-14,19,21-22,26,43H,15-18H2,1-8H3/t27-,33-;21-,26-/m11/s1.

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

tert-butyl (4R,7R)-9-(azetidin-3-yl)-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;tert-butyl (4R,7R)-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-9-(1-phenylmethoxycarbonylazetidin-3-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate has a molecular weight of 1599.74 g/mol, XLogP of 14.14, 12 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7R)-9-(azetidin-3-yl)-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;tert-butyl (4R,7R)-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-9-(1-phenylmethoxycarbonylazetidin-3-yl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate is sourced from PubChem (CID 167658781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).