11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-3,9-dimethyl-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),10,12,14(18)-tetraene-8,16-dione

C33H32ClFN6O5 — CID 165159137

About 11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-3,9-dimethyl-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),10,12,14(18)-tetraene-8,16-dione

11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-3,9-dimethyl-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),10,12,14(18)-tetraene-8,16-dione (PubChem CID 165159137) has the molecular formula C33H32ClFN6O5 and a molecular weight of 647.11 g/mol. Its IUPAC name is 11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-3,9-dimethyl-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),10,12,14(18)-tetraene-8,16-dione.

Molecular Properties

• Compound Name: 11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-3,9-dimethyl-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),10,12,14(18)-tetraene-8,16-dione
• PubChem CID: 165159137
• Molecular Formula: C33H32ClFN6O5
• Molecular Weight: 647.11 g/mol
• Exact Mass: 646.21
• IUPAC Name: 11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-3,9-dimethyl-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),10,12,14(18)-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(Cl)c(c34)N(C)C(=O)C2C1
• InChI: InChI=1S/C33H32ClFN6O5/c1-7-21(44)39-13-17(5)40-18(14-39)32(45)38(6)29-24-30(26(35)23(25(29)34)22-19(42)9-8-10-20(22)43)41(33(46)37-31(24)40)28-16(4)11-12-36-27(28)15(2)3/h7-12,15,17-18,42-43H,1,13-14H2,2-6H3
• InChIKey: TYCRAABBTBWJDI-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 132.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.11
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
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-3,9-dimethyl-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),10,12,14(18)-tetraene-8,16-dione?

The IUPAC name of 11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-3,9-dimethyl-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),10,12,14(18)-tetraene-8,16-dione (CID 165159137) is 11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-3,9-dimethyl-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),10,12,14(18)-tetraene-8,16-dione.

What is the SMILES notation for 11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-3,9-dimethyl-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),10,12,14(18)-tetraene-8,16-dione?

The canonical SMILES for 11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-3,9-dimethyl-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),10,12,14(18)-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(Cl)c(c34)N(C)C(=O)C2C1.

What is the InChIKey of 11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-3,9-dimethyl-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),10,12,14(18)-tetraene-8,16-dione?

The InChIKey is TYCRAABBTBWJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClFN6O5/c1-7-21(44)39-13-17(5)40-18(14-39)32(45)38(6)29-24-30(26(35)23(25(29)34)22-19(42)9-8-10-20(22)43)41(33(46)37-31(24)40)28-16(4)11-12-36-27(28)15(2)3/h7-12,15,17-18,42-43H,1,13-14H2,2-6H3.

What are the key properties of 11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-3,9-dimethyl-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),10,12,14(18)-tetraene-8,16-dione?

11-chloro-12-(2,6-dihydroxyphenyl)-13-fluoro-3,9-dimethyl-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),10,12,14(18)-tetraene-8,16-dione has a molecular weight of 647.11 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 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-3,9-dimethyl-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),10,12,14(18)-tetraene-8,16-dione is sourced from PubChem (CID 165159137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).