benzyl (7R)-13-fluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate

C36H34F2N6O5 — CID 165159638

About benzyl (7R)-13-fluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate

benzyl (7R)-13-fluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate (PubChem CID 165159638) has the molecular formula C36H34F2N6O5 and a molecular weight of 668.70 g/mol. Its IUPAC name is benzyl (7R)-13-fluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate.

Molecular Properties

• Compound Name: benzyl (7R)-13-fluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate
• PubChem CID: 165159638
• Molecular Formula: C36H34F2N6O5
• Molecular Weight: 668.70 g/mol
• Exact Mass: 668.26
• IUPAC Name: benzyl (7R)-13-fluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate
• SMILES: COc1cccc(F)c1-c1nc2c3c(nc(=O)n(-c4c(C)ccnc4C(C)C)c3c1F)N1CCN(C(=O)OCc3ccccc3)C[C@@H]1CO2
• InChI: InChI=1S/C36H34F2N6O5/c1-20(2)29-31(21(3)13-14-39-29)44-32-27-33(41-35(44)45)43-16-15-42(36(46)49-18-22-9-6-5-7-10-22)17-23(43)19-48-34(27)40-30(28(32)38)26-24(37)11-8-12-25(26)47-4/h5-14,20,23H,15-19H2,1-4H3/t23-/m1/s1
• InChIKey: NTEYDUIQJQVNEL-HSZRJFAPSA-N
• XLogP: 5.78
• TPSA: 111.91 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.70
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl (7R)-13-fluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate?

The IUPAC name of benzyl (7R)-13-fluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate (CID 165159638) is benzyl (7R)-13-fluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate.

What is the SMILES notation for benzyl (7R)-13-fluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate?

The canonical SMILES for benzyl (7R)-13-fluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate is COc1cccc(F)c1-c1nc2c3c(nc(=O)n(-c4c(C)ccnc4C(C)C)c3c1F)N1CCN(C(=O)OCc3ccccc3)C[C@@H]1CO2.

What is the InChIKey of benzyl (7R)-13-fluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate?

The InChIKey is NTEYDUIQJQVNEL-HSZRJFAPSA-N. The full InChI is InChI=1S/C36H34F2N6O5/c1-20(2)29-31(21(3)13-14-39-29)44-32-27-33(41-35(44)45)43-16-15-42(36(46)49-18-22-9-6-5-7-10-22)17-23(43)19-48-34(27)40-30(28(32)38)26-24(37)11-8-12-25(26)47-4/h5-14,20,23H,15-19H2,1-4H3/t23-/m1/s1.

What are the key properties of benzyl (7R)-13-fluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate?

benzyl (7R)-13-fluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate has a molecular weight of 668.70 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (7R)-13-fluoro-12-(2-fluoro-6-methoxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate is sourced from PubChem (CID 165159638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).