Tert-butyl (4R,7R)-16-fluoro-15-(2-fluorophenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate

C₃₄H₃₆F₂N₆O₄ — CID 156732252

About Tert-butyl (4R,7R)-16-fluoro-15-(2-fluorophenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-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)-16-fluoro-15-(2-fluorophenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate (PubChem CID 156732252) has the molecular formula C₃₄H₃₆F₂N₆O₄ and a molecular weight of 630.70 g/mol. Its IUPAC name is tert-butyl (4R,7R)-16-fluoro-15-(2-fluorophenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-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)-16-fluoro-15-(2-fluorophenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
• PubChem CID: 156732252
• Molecular Formula: C₃₄H₃₆F₂N₆O₄
• Molecular Weight: 630.70 g/mol
• Exact Mass: 630.28
• IUPAC Name: tert-butyl (4R,7R)-16-fluoro-15-(2-fluorophenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
• SMILES: Cc1ccnc(C(C)C)c1-n1c(=O)c2c(c3cc(F)c(-c4ccccc4F)nc31)N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C(=O)N2
• InChI: InChI=1S/C34H36F2N6O4/c1-17(2)25-28(18(3)12-13-37-25)42-30-21(14-23(36)26(38-30)20-10-8-9-11-22(20)35)29-27(32(42)44)39-31(43)24-16-40(19(4)15-41(24)29)33(45)46-34(5,6)7/h8-14,17,19,24H,15-16H2,1-7H3,(H,39,43)/t19-,24-/m1/s1
• InChIKey: YLJUMYVKLQMIOV-NTKDMRAZSA-N
• XLogP: 5.92
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.70
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (4R,7R)-16-fluoro-15-(2-fluorophenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-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)-16-fluoro-15-(2-fluorophenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate (CID 156732252) is tert-butyl (4R,7R)-16-fluoro-15-(2-fluorophenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-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)-16-fluoro-15-(2-fluorophenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-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)-16-fluoro-15-(2-fluorophenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate is Cc1ccnc(C(C)C)c1-n1c(=O)c2c(c3cc(F)c(-c4ccccc4F)nc31)N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C(=O)N2.

What is the InChIKey of Tert-butyl (4R,7R)-16-fluoro-15-(2-fluorophenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-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 YLJUMYVKLQMIOV-NTKDMRAZSA-N. The full InChI is InChI=1S/C34H36F2N6O4/c1-17(2)25-28(18(3)12-13-37-25)42-30-21(14-23(36)26(38-30)20-10-8-9-11-22(20)35)29-27(32(42)44)39-31(43)24-16-40(19(4)15-41(24)29)33(45)46-34(5,6)7/h8-14,17,19,24H,15-16H2,1-7H3,(H,39,43)/t19-,24-/m1/s1.

What are the key properties of Tert-butyl (4R,7R)-16-fluoro-15-(2-fluorophenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-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)-16-fluoro-15-(2-fluorophenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-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 630.70 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (4R,7R)-16-fluoro-15-(2-fluorophenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-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 156732252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156732252 — identifiers, structure, computed properties (public domain)

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