15,17-difluoro-16-(2-fluoro-6-hydroxyphenyl)-4-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 166055985

IUPAC15,17-difluoro-16-(2-fluoro-6-hydroxyphenyl)-4-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
SMILESC=CC(=O)N1CC2CCOc3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C34H33F3N4O4/c1-6-25(43)39-16-20-11-13-45-33-32(40(20)15-19(39)5)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
InChIKeyMITSBFSJUQEJMF-UHFFFAOYSA-N
MW618.66 g/mol
LogP5.98
Rot. Bonds4

About 15,17-difluoro-16-(2-fluoro-6-hydroxyphenyl)-4-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)-4-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 166055985) 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)-4-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 Name15,17-difluoro-16-(2-fluoro-6-hydroxyphenyl)-4-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 CID166055985
Molecular FormulaC34H33F3N4O4
Molecular Weight618.66 g/mol
Exact Mass618.25
IUPAC Name15,17-difluoro-16-(2-fluoro-6-hydroxyphenyl)-4-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
SMILESC=CC(=O)N1CC2CCOc3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C34H33F3N4O4/c1-6-25(43)39-16-20-11-13-45-33-32(40(20)15-19(39)5)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
InChIKeyMITSBFSJUQEJMF-UHFFFAOYSA-N
XLogP5.98
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.66
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 15,17-difluoro-16-(2-fluoro-6-hydroxyphenyl)-4-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,17-difluoro-16-(2-fluoro-6-hydroxyphenyl)-4-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)-4-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 166055985) is 15,17-difluoro-16-(2-fluoro-6-hydroxyphenyl)-4-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)-4-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)-4-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)N1CC2CCOc3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.
What is the InChIKey of 15,17-difluoro-16-(2-fluoro-6-hydroxyphenyl)-4-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 MITSBFSJUQEJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N4O4/c1-6-25(43)39-16-20-11-13-45-33-32(40(20)15-19(39)5)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)-4-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)-4-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)-4-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 166055985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).