14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-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

C33H31F3N4O4 — CID 166056124

IUPAC14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-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)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(F)cc34)OCC2C1
InChIInChI=1S/C33H31F3N4O4/c1-6-24(42)38-13-18(5)39-19(14-38)15-44-32-31(39)20-12-22(35)26(25-21(34)8-7-9-23(25)41)27(36)30(20)40(33(32)43)29-17(4)10-11-37-28(29)16(2)3/h6-12,16,18-19,41H,1,13-15H2,2-5H3
InChIKeyIMIZQAGFPGCERZ-UHFFFAOYSA-N
MW604.63 g/mol
LogP5.59
Rot. Bonds4

About 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-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

14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-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 166056124) has the molecular formula C33H31F3N4O4 and a molecular weight of 604.63 g/mol. Its IUPAC name is 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-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 Name14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-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 CID166056124
Molecular FormulaC33H31F3N4O4
Molecular Weight604.63 g/mol
Exact Mass604.23
IUPAC Name14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-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)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(F)cc34)OCC2C1
InChIInChI=1S/C33H31F3N4O4/c1-6-24(42)38-13-18(5)39-19(14-38)15-44-32-31(39)20-12-22(35)26(25-21(34)8-7-9-23(25)41)27(36)30(20)40(33(32)43)29-17(4)10-11-37-28(29)16(2)3/h6-12,16,18-19,41H,1,13-15H2,2-5H3
InChIKeyIMIZQAGFPGCERZ-UHFFFAOYSA-N
XLogP5.59
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.63
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-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 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-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 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-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 166056124) is 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-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 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-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 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-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)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(F)cc34)OCC2C1.
What is the InChIKey of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-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 IMIZQAGFPGCERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N4O4/c1-6-24(42)38-13-18(5)39-19(14-38)15-44-32-31(39)20-12-22(35)26(25-21(34)8-7-9-23(25)41)27(36)30(20)40(33(32)43)29-17(4)10-11-37-28(29)16(2)3/h6-12,16,18-19,41H,1,13-15H2,2-5H3.
What are the key properties of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-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?
14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-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 604.63 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-3-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 166056124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).