(7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-9-methyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C29H29F2N7O3 — CID 156732293

About (7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-9-methyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

(7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-9-methyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 156732293) has the molecular formula C29H29F2N7O3 and a molecular weight of 561.59 g/mol. Its IUPAC name is (7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-9-methyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

• Compound Name: (7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-9-methyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 156732293
• Molecular Formula: C29H29F2N7O3
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.23
• IUPAC Name: (7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-9-methyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• SMILES: COc1cccc(F)c1-c1nc2c(cc1F)c1c(c(=O)n2-c2c(C)ncnc2C(C)C)N(C)C(=O)[C@H]2CNCCN12
• InChI: InChI=1S/C29H29F2N7O3/c1-14(2)22-24(15(3)33-13-34-22)38-27-16(11-18(31)23(35-27)21-17(30)7-6-8-20(21)41-5)25-26(29(38)40)36(4)28(39)19-12-32-9-10-37(19)25/h6-8,11,13-14,19,32H,9-10,12H2,1-5H3/t19-/m1/s1
• InChIKey: BELAIKWNDTWZEF-LJQANCHMSA-N
• XLogP: 3.32
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-9-methyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of (7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-9-methyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 156732293) is (7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-9-methyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

What is the SMILES notation for (7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-9-methyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for (7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-9-methyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is COc1cccc(F)c1-c1nc2c(cc1F)c1c(c(=O)n2-c2c(C)ncnc2C(C)C)N(C)C(=O)[C@H]2CNCCN12.

What is the InChIKey of (7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-9-methyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is BELAIKWNDTWZEF-LJQANCHMSA-N. The full InChI is InChI=1S/C29H29F2N7O3/c1-14(2)22-24(15(3)33-13-34-22)38-27-16(11-18(31)23(35-27)21-17(30)7-6-8-20(21)41-5)25-26(29(38)40)36(4)28(39)19-12-32-9-10-37(19)25/h6-8,11,13-14,19,32H,9-10,12H2,1-5H3/t19-/m1/s1.

What are the key properties of (7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-9-methyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

(7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-9-methyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 561.59 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-9-methyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 156732293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).