12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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

C32H32F3N7O3 — CID 165159207

About 12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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 165159207) has the molecular formula C32H32F3N7O3 and a molecular weight of 619.65 g/mol. Its IUPAC name is 12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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: 165159207
• Molecular Formula: C32H32F3N7O3
• Molecular Weight: 619.65 g/mol
• Exact Mass: 619.25
• IUPAC Name: 12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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)N1CC2CN(C)c3c(F)c(-c4c(O)ccc(F)c4F)nc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
• InChI: InChI=1S/C32H32F3N7O3/c1-7-21(44)40-14-18-13-39(6)29-23-30(41(18)12-17(40)5)38-32(45)42(28-16(4)10-11-36-26(28)15(2)3)31(23)37-27(25(29)35)22-20(43)9-8-19(33)24(22)34/h7-11,15,17-18,43H,1,12-14H2,2-6H3
• InChIKey: AOYIQIWKPBBWQI-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 107.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.65
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
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-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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 165159207) is 12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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)N1CC2CN(C)c3c(F)c(-c4c(O)ccc(F)c4F)nc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.

What is the InChIKey of 12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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 AOYIQIWKPBBWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N7O3/c1-7-21(44)40-14-18-13-39(6)29-23-30(41(18)12-17(40)5)38-32(45)42(28-16(4)10-11-36-26(28)15(2)3)31(23)37-27(25(29)35)22-20(43)9-8-19(33)24(22)34/h7-11,15,17-18,43H,1,12-14H2,2-6H3.

What are the key properties of 12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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 619.65 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4,9-dimethyl-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 165159207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).