tert-butyl (4R,7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-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

C35H38F2N6O5 — CID 167409924

About tert-butyl (4R,7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-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-fluoro-6-methoxyphenyl)-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 167409924) has the molecular formula C35H38F2N6O5 and a molecular weight of 660.72 g/mol. Its IUPAC name is tert-butyl (4R,7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-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-fluoro-6-methoxyphenyl)-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: 167409924
• Molecular Formula: C35H38F2N6O5
• Molecular Weight: 660.72 g/mol
• Exact Mass: 660.29
• IUPAC Name: tert-butyl (4R,7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-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: COc1cccc(F)c1-c1nc2c(cc1F)c1c(c(=O)n2-c2c(C)ccnc2C(C)C)NC(=O)[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN12
• InChI: InChI=1S/C35H38F2N6O5/c1-17(2)26-29(18(3)12-13-38-26)43-31-20(14-22(37)27(39-31)25-21(36)10-9-11-24(25)47-8)30-28(33(43)45)40-32(44)23-16-41(19(4)15-42(23)30)34(46)48-35(5,6)7/h9-14,17,19,23H,15-16H2,1-8H3,(H,40,44)/t19-,23-/m1/s1
• InChIKey: NZDQMXLETFTHFQ-AUSIDOKSSA-N
• XLogP: 5.93
• TPSA: 118.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.72
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-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-fluoro-6-methoxyphenyl)-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 167409924) is tert-butyl (4R,7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-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-fluoro-6-methoxyphenyl)-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-fluoro-6-methoxyphenyl)-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 COc1cccc(F)c1-c1nc2c(cc1F)c1c(c(=O)n2-c2c(C)ccnc2C(C)C)NC(=O)[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN12.

What is the InChIKey of tert-butyl (4R,7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-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 NZDQMXLETFTHFQ-AUSIDOKSSA-N. The full InChI is InChI=1S/C35H38F2N6O5/c1-17(2)26-29(18(3)12-13-38-26)43-31-20(14-22(37)27(39-31)25-21(36)10-9-11-24(25)47-8)30-28(33(43)45)40-32(44)23-16-41(19(4)15-42(23)30)34(46)48-35(5,6)7/h9-14,17,19,23H,15-16H2,1-8H3,(H,40,44)/t19-,23-/m1/s1.

What are the key properties of tert-butyl (4R,7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-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-fluoro-6-methoxyphenyl)-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 660.72 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-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 167409924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).