tert-butyl (4R,7R)-15-chloro-16-fluoro-4,9-dimethyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (4R,7R)-15-chloro-16-fluoro-4-methyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate

C57H64Cl2F2N10O8 — CID 167623483

About tert-butyl (4R,7R)-15-chloro-16-fluoro-4,9-dimethyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (4R,7R)-15-chloro-16-fluoro-4-methyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate

tert-butyl (4R,7R)-15-chloro-16-fluoro-4,9-dimethyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (4R,7R)-15-chloro-16-fluoro-4-methyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate (PubChem CID 167623483) has the molecular formula C57H64Cl2F2N10O8 and a molecular weight of 1126.10 g/mol. Its IUPAC name is tert-butyl (4R,7R)-15-chloro-16-fluoro-4,9-dimethyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (4R,7R)-15-chloro-16-fluoro-4-methyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7R)-15-chloro-16-fluoro-4,9-dimethyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (4R,7R)-15-chloro-16-fluoro-4-methyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
• PubChem CID: 167623483
• Molecular Formula: C57H64Cl2F2N10O8
• Molecular Weight: 1126.10 g/mol
• Exact Mass: 1124.43
• IUPAC Name: tert-butyl (4R,7R)-15-chloro-16-fluoro-4,9-dimethyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (4R,7R)-15-chloro-16-fluoro-4-methyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
• SMILES: CC(C)c1ccccc1-n1c(=O)c2c(c3cc(F)c(Cl)nc31)N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C(=O)N2.CC(C)c1ccccc1-n1c(=O)c2c(c3cc(F)c(Cl)nc31)N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C(=O)N2C
• InChI: InChI=1S/C29H33ClFN5O4.C28H31ClFN5O4/c1-15(2)17-10-8-9-11-20(17)36-25-18(12-19(31)24(30)32-25)22-23(27(36)38)33(7)26(37)21-14-34(16(3)13-35(21)22)28(39)40-29(4,5)6;1-14(2)16-9-7-8-10-19(16)35-24-17(11-18(30)23(29)32-24)22-21(26(35)37)31-25(36)20-13-33(15(3)12-34(20)22)27(38)39-28(4,5)6/h8-12,15-16,21H,13-14H2,1-7H3;7-11,14-15,20H,12-13H2,1-6H3,(H,31,36)/t16-,21-;15-,20-/m11/s1
• InChIKey: MTNSOCRKXITTSV-VUZVJQKSSA-N
• XLogP: 10.16
• TPSA: 184.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.10
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7R)-15-chloro-16-fluoro-4,9-dimethyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (4R,7R)-15-chloro-16-fluoro-4-methyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?

The IUPAC name of tert-butyl (4R,7R)-15-chloro-16-fluoro-4,9-dimethyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (4R,7R)-15-chloro-16-fluoro-4-methyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate (CID 167623483) is tert-butyl (4R,7R)-15-chloro-16-fluoro-4,9-dimethyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (4R,7R)-15-chloro-16-fluoro-4-methyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[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)-15-chloro-16-fluoro-4,9-dimethyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (4R,7R)-15-chloro-16-fluoro-4-methyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?

The canonical SMILES for tert-butyl (4R,7R)-15-chloro-16-fluoro-4,9-dimethyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (4R,7R)-15-chloro-16-fluoro-4-methyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate is CC(C)c1ccccc1-n1c(=O)c2c(c3cc(F)c(Cl)nc31)N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C(=O)N2.CC(C)c1ccccc1-n1c(=O)c2c(c3cc(F)c(Cl)nc31)N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C(=O)N2C.

What is the InChIKey of tert-butyl (4R,7R)-15-chloro-16-fluoro-4,9-dimethyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (4R,7R)-15-chloro-16-fluoro-4-methyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?

The InChIKey is MTNSOCRKXITTSV-VUZVJQKSSA-N. The full InChI is InChI=1S/C29H33ClFN5O4.C28H31ClFN5O4/c1-15(2)17-10-8-9-11-20(17)36-25-18(12-19(31)24(30)32-25)22-23(27(36)38)33(7)26(37)21-14-34(16(3)13-35(21)22)28(39)40-29(4,5)6;1-14(2)16-9-7-8-10-19(16)35-24-17(11-18(30)23(29)32-24)22-21(26(35)37)31-25(36)20-13-33(15(3)12-34(20)22)27(38)39-28(4,5)6/h8-12,15-16,21H,13-14H2,1-7H3;7-11,14-15,20H,12-13H2,1-6H3,(H,31,36)/t16-,21-;15-,20-/m11/s1.

What are the key properties of tert-butyl (4R,7R)-15-chloro-16-fluoro-4,9-dimethyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (4R,7R)-15-chloro-16-fluoro-4-methyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?

tert-butyl (4R,7R)-15-chloro-16-fluoro-4,9-dimethyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (4R,7R)-15-chloro-16-fluoro-4-methyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate has a molecular weight of 1126.10 g/mol, XLogP of 10.16, 4 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7R)-15-chloro-16-fluoro-4,9-dimethyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (4R,7R)-15-chloro-16-fluoro-4-methyl-8,11-dioxo-12-(2-propan-2-ylphenyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate is sourced from PubChem (CID 167623483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).