11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione

C30H28ClFN8O4 — CID 165159249

About 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione

11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione (PubChem CID 165159249) has the molecular formula C30H28ClFN8O4 and a molecular weight of 619.06 g/mol. Its IUPAC name is 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione.

Molecular Properties

• Compound Name: 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione
• PubChem CID: 165159249
• Molecular Formula: C30H28ClFN8O4
• Molecular Weight: 619.06 g/mol
• Exact Mass: 618.19
• IUPAC Name: 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione
• SMILES: C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ncnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)c(c34)NC(=O)C2C1
• InChI: InChI=1S/C30H28ClFN8O4/c1-6-19(42)38-10-14(4)39-17(11-38)29(43)36-25-21-27(35-24(22(25)31)20-16(32)8-7-9-18(20)41)40(30(44)37-28(21)39)26-15(5)33-12-34-23(26)13(2)3/h6-9,12-14,17,41H,1,10-11H2,2-5H3,(H,36,43)
• InChIKey: YYNMPOAJJXHPRW-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 146.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.06
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione?

The IUPAC name of 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione (CID 165159249) is 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione.

What is the SMILES notation for 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione?

The canonical SMILES for 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione is C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ncnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)c(c34)NC(=O)C2C1.

What is the InChIKey of 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione?

The InChIKey is YYNMPOAJJXHPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN8O4/c1-6-19(42)38-10-14(4)39-17(11-38)29(43)36-25-21-27(35-24(22(25)31)20-16(32)8-7-9-18(20)41)40(30(44)37-28(21)39)26-15(5)33-12-34-23(26)13(2)3/h6-9,12-14,17,41H,1,10-11H2,2-5H3,(H,36,43).

What are the key properties of 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione?

11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione has a molecular weight of 619.06 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-12-(2-fluoro-6-hydroxyphenyl)-3-methyl-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione is sourced from PubChem (CID 165159249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).