12-(2,6-dihydroxyphenyl)-11,13-difluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione

C32H30F2N6O5 — CID 165159179

About 12-(2,6-dihydroxyphenyl)-11,13-difluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione

12-(2,6-dihydroxyphenyl)-11,13-difluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione (PubChem CID 165159179) has the molecular formula C32H30F2N6O5 and a molecular weight of 616.63 g/mol. Its IUPAC name is 12-(2,6-dihydroxyphenyl)-11,13-difluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione.

Molecular Properties

• Compound Name: 12-(2,6-dihydroxyphenyl)-11,13-difluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione
• PubChem CID: 165159179
• Molecular Formula: C32H30F2N6O5
• Molecular Weight: 616.63 g/mol
• Exact Mass: 616.22
• IUPAC Name: 12-(2,6-dihydroxyphenyl)-11,13-difluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[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)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5O)c(F)c(c34)NC(=O)C2C1
• InChI: InChI=1S/C32H30F2N6O5/c1-6-20(43)38-12-16(5)39-17(13-38)31(44)36-27-23-29(25(34)22(24(27)33)21-18(41)8-7-9-19(21)42)40(32(45)37-30(23)39)28-15(4)10-11-35-26(28)14(2)3/h6-11,14,16-17,41-42H,1,12-13H2,2-5H3,(H,36,44)
• InChIKey: GCPHVTUKPIUVHU-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 140.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.63
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 12-(2,6-dihydroxyphenyl)-11,13-difluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione (CID 165159179) is 12-(2,6-dihydroxyphenyl)-11,13-difluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione.

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

The canonical SMILES for 12-(2,6-dihydroxyphenyl)-11,13-difluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[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)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5O)c(F)c(c34)NC(=O)C2C1.

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

The InChIKey is GCPHVTUKPIUVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N6O5/c1-6-20(43)38-12-16(5)39-17(13-38)31(44)36-27-23-29(25(34)22(24(27)33)21-18(41)8-7-9-19(21)42)40(32(45)37-30(23)39)28-15(4)10-11-35-26(28)14(2)3/h6-11,14,16-17,41-42H,1,12-13H2,2-5H3,(H,36,44).

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

12-(2,6-dihydroxyphenyl)-11,13-difluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione has a molecular weight of 616.63 g/mol, XLogP of 4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(2,6-dihydroxyphenyl)-11,13-difluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-8,16-dione is sourced from PubChem (CID 165159179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).