tert-butyl (7R)-12-(2-amino-6-fluorophenyl)-11-fluoro-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;tert-butyl (7R)-12-chloro-11-fluoro-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(18),11,13-tetraene-5-carboxylate;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C72H84BClF4N12O10 — CID 167621520

About tert-butyl (7R)-12-(2-amino-6-fluorophenyl)-11-fluoro-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;tert-butyl (7R)-12-chloro-11-fluoro-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(18),11,13-tetraene-5-carboxylate;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

tert-butyl (7R)-12-(2-amino-6-fluorophenyl)-11-fluoro-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;tert-butyl (7R)-12-chloro-11-fluoro-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(18),11,13-tetraene-5-carboxylate;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 167621520) has the molecular formula C72H84BClF4N12O10 and a molecular weight of 1399.79 g/mol. Its IUPAC name is tert-butyl (7R)-12-(2-amino-6-fluorophenyl)-11-fluoro-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;tert-butyl (7R)-12-chloro-11-fluoro-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(18),11,13-tetraene-5-carboxylate;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: tert-butyl (7R)-12-(2-amino-6-fluorophenyl)-11-fluoro-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;tert-butyl (7R)-12-chloro-11-fluoro-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(18),11,13-tetraene-5-carboxylate;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 167621520
• Molecular Formula: C72H84BClF4N12O10
• Molecular Weight: 1399.79 g/mol
• Exact Mass: 1398.62
• IUPAC Name: tert-butyl (7R)-12-(2-amino-6-fluorophenyl)-11-fluoro-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;tert-butyl (7R)-12-chloro-11-fluoro-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(18),11,13-tetraene-5-carboxylate;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: CC1(C)OB(c2c(N)cccc2F)OC1(C)C.Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(F)c(-c4c(N)cccc4F)cc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(F)c(Cl)cc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21
• InChI: InChI=1S/C33H36F2N6O4.C27H31ClFN5O4.C12H17BFNO2/c1-17(2)27-28(18(3)10-11-37-27)41-23-14-20(24-21(34)8-7-9-22(24)36)26(35)29-25(23)30(38-31(41)42)40-13-12-39(15-19(40)16-44-29)32(43)45-33(4,5)6;1-14(2)21-22(15(3)7-8-30-21)34-18-11-17(28)20(29)23-19(18)24(31-25(34)35)33-10-9-32(12-16(33)13-37-23)26(36)38-27(4,5)6;1-11(2)12(3,4)17-13(16-11)10-8(14)6-5-7-9(10)15/h7-11,14,17,19H,12-13,15-16,36H2,1-6H3;7-8,11,14,16H,9-10,12-13H2,1-6H3;5-7H,15H2,1-4H3/t19-;16-;/m11./s1
• InChIKey: MMUOXZRDJJXRSM-BOCNSDDNSA-N
• XLogP: 12.09
• TPSA: 250.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 6
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.79
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-12-(2-amino-6-fluorophenyl)-11-fluoro-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;tert-butyl (7R)-12-chloro-11-fluoro-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(18),11,13-tetraene-5-carboxylate;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of tert-butyl (7R)-12-(2-amino-6-fluorophenyl)-11-fluoro-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;tert-butyl (7R)-12-chloro-11-fluoro-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(18),11,13-tetraene-5-carboxylate;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 167621520) is tert-butyl (7R)-12-(2-amino-6-fluorophenyl)-11-fluoro-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;tert-butyl (7R)-12-chloro-11-fluoro-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(18),11,13-tetraene-5-carboxylate;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for tert-butyl (7R)-12-(2-amino-6-fluorophenyl)-11-fluoro-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;tert-butyl (7R)-12-chloro-11-fluoro-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(18),11,13-tetraene-5-carboxylate;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for tert-butyl (7R)-12-(2-amino-6-fluorophenyl)-11-fluoro-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;tert-butyl (7R)-12-chloro-11-fluoro-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(18),11,13-tetraene-5-carboxylate;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2c(N)cccc2F)OC1(C)C.Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(F)c(-c4c(N)cccc4F)cc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(F)c(Cl)cc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.

What is the InChIKey of tert-butyl (7R)-12-(2-amino-6-fluorophenyl)-11-fluoro-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;tert-butyl (7R)-12-chloro-11-fluoro-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(18),11,13-tetraene-5-carboxylate;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is MMUOXZRDJJXRSM-BOCNSDDNSA-N. The full InChI is InChI=1S/C33H36F2N6O4.C27H31ClFN5O4.C12H17BFNO2/c1-17(2)27-28(18(3)10-11-37-27)41-23-14-20(24-21(34)8-7-9-22(24)36)26(35)29-25(23)30(38-31(41)42)40-13-12-39(15-19(40)16-44-29)32(43)45-33(4,5)6;1-14(2)21-22(15(3)7-8-30-21)34-18-11-17(28)20(29)23-19(18)24(31-25(34)35)33-10-9-32(12-16(33)13-37-23)26(36)38-27(4,5)6;1-11(2)12(3,4)17-13(16-11)10-8(14)6-5-7-9(10)15/h7-11,14,17,19H,12-13,15-16,36H2,1-6H3;7-8,11,14,16H,9-10,12-13H2,1-6H3;5-7H,15H2,1-4H3/t19-;16-;/m11./s1.

What are the key properties of tert-butyl (7R)-12-(2-amino-6-fluorophenyl)-11-fluoro-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;tert-butyl (7R)-12-chloro-11-fluoro-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(18),11,13-tetraene-5-carboxylate;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

tert-butyl (7R)-12-(2-amino-6-fluorophenyl)-11-fluoro-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;tert-butyl (7R)-12-chloro-11-fluoro-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(18),11,13-tetraene-5-carboxylate;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1399.79 g/mol, XLogP of 12.09, 6 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7R)-12-(2-amino-6-fluorophenyl)-11-fluoro-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;tert-butyl (7R)-12-chloro-11-fluoro-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(18),11,13-tetraene-5-carboxylate;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 167621520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).