3,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C33H30F4N4O4 — CID 166056148

IUPAC3,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESC=CC(=O)N1CC2COc3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2C(F)C1C
InChIInChI=1S/C33H30F4N4O4/c1-6-23(43)39-13-18-14-45-31-30(40(18)32(37)17(39)5)19-12-21(35)25(24-20(34)8-7-9-22(24)42)26(36)29(19)41(33(31)44)28-16(4)10-11-38-27(28)15(2)3/h6-12,15,17-18,32,42H,1,13-14H2,2-5H3
InChIKeyRYATWBRSZVAHGL-UHFFFAOYSA-N
MW622.62 g/mol
LogP5.89
Rot. Bonds4

About 3,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

3,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 166056148) has the molecular formula C33H30F4N4O4 and a molecular weight of 622.62 g/mol. Its IUPAC name is 3,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

Compound Name3,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
PubChem CID166056148
Molecular FormulaC33H30F4N4O4
Molecular Weight622.62 g/mol
Exact Mass622.22
IUPAC Name3,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESC=CC(=O)N1CC2COc3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2C(F)C1C
InChIInChI=1S/C33H30F4N4O4/c1-6-23(43)39-13-18-14-45-31-30(40(18)32(37)17(39)5)19-12-21(35)25(24-20(34)8-7-9-22(24)42)26(36)29(19)41(33(31)44)28-16(4)10-11-38-27(28)15(2)3/h6-12,15,17-18,32,42H,1,13-14H2,2-5H3
InChIKeyRYATWBRSZVAHGL-UHFFFAOYSA-N
XLogP5.89
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.62
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The IUPAC name of 3,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 166056148) is 3,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.
What is the SMILES notation for 3,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The canonical SMILES for 3,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=CC(=O)N1CC2COc3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2C(F)C1C.
What is the InChIKey of 3,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The InChIKey is RYATWBRSZVAHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F4N4O4/c1-6-23(43)39-13-18-14-45-31-30(40(18)32(37)17(39)5)19-12-21(35)25(24-20(34)8-7-9-22(24)42)26(36)29(19)41(33(31)44)28-16(4)10-11-38-27(28)15(2)3/h6-12,15,17-18,32,42H,1,13-14H2,2-5H3.
What are the key properties of 3,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
3,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 622.62 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,14,16-trifluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 166056148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).