15,17-difluoro-16-(2-fluoro-6-hydroxyphenyl)-3-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one

C34H33F3N4O4 — CID 166056351

About 15,17-difluoro-16-(2-fluoro-6-hydroxyphenyl)-3-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one

15,17-difluoro-16-(2-fluoro-6-hydroxyphenyl)-3-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one (PubChem CID 166056351) has the molecular formula C34H33F3N4O4 and a molecular weight of 618.66 g/mol. Its IUPAC name is 15,17-difluoro-16-(2-fluoro-6-hydroxyphenyl)-3-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one.

Molecular Properties

• Compound Name: 15,17-difluoro-16-(2-fluoro-6-hydroxyphenyl)-3-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one
• PubChem CID: 166056351
• Molecular Formula: C34H33F3N4O4
• Molecular Weight: 618.66 g/mol
• Exact Mass: 618.25
• IUPAC Name: 15,17-difluoro-16-(2-fluoro-6-hydroxyphenyl)-3-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one
• SMILES: C=CC(=O)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(F)cc34)OCCC2C1
• InChI: InChI=1S/C34H33F3N4O4/c1-6-25(43)39-15-19(5)40-20(16-39)11-13-45-33-32(40)21-14-23(36)27(26-22(35)8-7-9-24(26)42)28(37)31(21)41(34(33)44)30-18(4)10-12-38-29(30)17(2)3/h6-10,12,14,17,19-20,42H,1,11,13,15-16H2,2-5H3
• InChIKey: XUMCBNFCXWXAPT-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.66
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15,17-difluoro-16-(2-fluoro-6-hydroxyphenyl)-3-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one?

The IUPAC name of 15,17-difluoro-16-(2-fluoro-6-hydroxyphenyl)-3-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one (CID 166056351) is 15,17-difluoro-16-(2-fluoro-6-hydroxyphenyl)-3-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one.

What is the SMILES notation for 15,17-difluoro-16-(2-fluoro-6-hydroxyphenyl)-3-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one?

The canonical SMILES for 15,17-difluoro-16-(2-fluoro-6-hydroxyphenyl)-3-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one is C=CC(=O)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(F)cc34)OCCC2C1.

What is the InChIKey of 15,17-difluoro-16-(2-fluoro-6-hydroxyphenyl)-3-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one?

The InChIKey is XUMCBNFCXWXAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N4O4/c1-6-25(43)39-15-19(5)40-20(16-39)11-13-45-33-32(40)21-14-23(36)27(26-22(35)8-7-9-24(26)42)28(37)31(21)41(34(33)44)30-18(4)10-12-38-29(30)17(2)3/h6-10,12,14,17,19-20,42H,1,11,13,15-16H2,2-5H3.

What are the key properties of 15,17-difluoro-16-(2-fluoro-6-hydroxyphenyl)-3-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one?

15,17-difluoro-16-(2-fluoro-6-hydroxyphenyl)-3-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one has a molecular weight of 618.66 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15,17-difluoro-16-(2-fluoro-6-hydroxyphenyl)-3-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one is sourced from PubChem (CID 166056351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).