11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-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

C31H28ClFN6O5 — CID 165159213

About 11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-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

11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-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 165159213) has the molecular formula C31H28ClFN6O5 and a molecular weight of 619.05 g/mol. Its IUPAC name is 11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-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: 11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-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: 165159213
• Molecular Formula: C31H28ClFN6O5
• Molecular Weight: 619.05 g/mol
• Exact Mass: 618.18
• IUPAC Name: 11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-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)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5O)c(Cl)c(c34)NC(=O)C2C1
• InChI: InChI=1S/C31H28ClFN6O5/c1-5-19(42)37-11-12-38-16(13-37)30(43)35-26-22-28(24(33)21(23(26)32)20-17(40)7-6-8-18(20)41)39(31(44)36-29(22)38)27-15(4)9-10-34-25(27)14(2)3/h5-10,14,16,40-41H,1,11-13H2,2-4H3,(H,35,43)
• InChIKey: UTBKUMRSEIKGQN-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 140.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.05
LogP ≤ 5	4.24
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 11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-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 11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-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 165159213) is 11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-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 11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-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 11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-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)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5O)c(Cl)c(c34)NC(=O)C2C1.

What is the InChIKey of 11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-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 UTBKUMRSEIKGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN6O5/c1-5-19(42)37-11-12-38-16(13-37)30(43)35-26-22-28(24(33)21(23(26)32)20-17(40)7-6-8-18(20)41)39(31(44)36-29(22)38)27-15(4)9-10-34-25(27)14(2)3/h5-10,14,16,40-41H,1,11-13H2,2-4H3,(H,35,43).

What are the key properties of 11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-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?

11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-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 619.05 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-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 165159213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).