12-(2-chloro-6-hydroxyphenyl)-11-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-tetraen-16-one

C31H31ClFN7O3 — CID 165159777

About 12-(2-chloro-6-hydroxyphenyl)-11-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-tetraen-16-one

12-(2-chloro-6-hydroxyphenyl)-11-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-tetraen-16-one (PubChem CID 165159777) has the molecular formula C31H31ClFN7O3 and a molecular weight of 604.09 g/mol. Its IUPAC name is 12-(2-chloro-6-hydroxyphenyl)-11-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-tetraen-16-one.

Molecular Properties

• Compound Name: 12-(2-chloro-6-hydroxyphenyl)-11-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-tetraen-16-one
• PubChem CID: 165159777
• Molecular Formula: C31H31ClFN7O3
• Molecular Weight: 604.09 g/mol
• Exact Mass: 603.22
• IUPAC Name: 12-(2-chloro-6-hydroxyphenyl)-11-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-tetraen-16-one
• SMILES: C=CC(=O)N1CC2CNc3c(F)c(-c4c(O)cccc4Cl)nc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
• InChI: InChI=1S/C31H31ClFN7O3/c1-6-21(42)38-14-18-12-35-26-23-29(39(18)13-17(38)5)37-31(43)40(28-16(4)10-11-34-25(28)15(2)3)30(23)36-27(24(26)33)22-19(32)8-7-9-20(22)41/h6-11,15,17-18,35,41H,1,12-14H2,2-5H3
• InChIKey: WXISCNJSBGFOQE-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 116.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.09
LogP ≤ 5	4.79
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 12-(2-chloro-6-hydroxyphenyl)-11-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-tetraen-16-one?

The IUPAC name of 12-(2-chloro-6-hydroxyphenyl)-11-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-tetraen-16-one (CID 165159777) is 12-(2-chloro-6-hydroxyphenyl)-11-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-tetraen-16-one.

What is the SMILES notation for 12-(2-chloro-6-hydroxyphenyl)-11-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-tetraen-16-one?

The canonical SMILES for 12-(2-chloro-6-hydroxyphenyl)-11-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-tetraen-16-one is C=CC(=O)N1CC2CNc3c(F)c(-c4c(O)cccc4Cl)nc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.

What is the InChIKey of 12-(2-chloro-6-hydroxyphenyl)-11-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-tetraen-16-one?

The InChIKey is WXISCNJSBGFOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN7O3/c1-6-21(42)38-14-18-12-35-26-23-29(39(18)13-17(38)5)37-31(43)40(28-16(4)10-11-34-25(28)15(2)3)30(23)36-27(24(26)33)22-19(32)8-7-9-20(22)41/h6-11,15,17-18,35,41H,1,12-14H2,2-5H3.

What are the key properties of 12-(2-chloro-6-hydroxyphenyl)-11-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-tetraen-16-one?

12-(2-chloro-6-hydroxyphenyl)-11-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-tetraen-16-one has a molecular weight of 604.09 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(2-chloro-6-hydroxyphenyl)-11-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-tetraen-16-one is sourced from PubChem (CID 165159777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).