14,16-difluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C35H33F4N5O4 — CID 166055753

IUPAC14,16-difluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
SMILESC=CC(=O)N1CC2C(=O)N(CCF)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C35H33F4N5O4/c1-6-25(46)42-16-23-34(47)41(13-11-36)33-32(43(23)15-19(42)5)20-14-22(38)27(26-21(37)8-7-9-24(26)45)28(39)31(20)44(35(33)48)30-18(4)10-12-40-29(30)17(2)3/h6-10,12,14,17,19,23,45H,1,11,13,15-16H2,2-5H3
InChIKeyBZIRWJAWGAJCEK-UHFFFAOYSA-N
MW663.67 g/mol
LogP5.52
Rot. Bonds6

About 14,16-difluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

14,16-difluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 166055753) has the molecular formula C35H33F4N5O4 and a molecular weight of 663.67 g/mol. Its IUPAC name is 14,16-difluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

Compound Name14,16-difluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
PubChem CID166055753
Molecular FormulaC35H33F4N5O4
Molecular Weight663.67 g/mol
Exact Mass663.25
IUPAC Name14,16-difluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
SMILESC=CC(=O)N1CC2C(=O)N(CCF)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C35H33F4N5O4/c1-6-25(46)42-16-23-34(47)41(13-11-36)33-32(43(23)15-19(42)5)20-14-22(38)27(26-21(37)8-7-9-24(26)45)28(39)31(20)44(35(33)48)30-18(4)10-12-40-29(30)17(2)3/h6-10,12,14,17,19,23,45H,1,11,13,15-16H2,2-5H3
InChIKeyBZIRWJAWGAJCEK-UHFFFAOYSA-N
XLogP5.52
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.67
LogP ≤ 55.52
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-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,16-difluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The IUPAC name of 14,16-difluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 166055753) is 14,16-difluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.
What is the SMILES notation for 14,16-difluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The canonical SMILES for 14,16-difluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is C=CC(=O)N1CC2C(=O)N(CCF)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.
What is the InChIKey of 14,16-difluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The InChIKey is BZIRWJAWGAJCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F4N5O4/c1-6-25(46)42-16-23-34(47)41(13-11-36)33-32(43(23)15-19(42)5)20-14-22(38)27(26-21(37)8-7-9-24(26)45)28(39)31(20)44(35(33)48)30-18(4)10-12-40-29(30)17(2)3/h6-10,12,14,17,19,23,45H,1,11,13,15-16H2,2-5H3.
What are the key properties of 14,16-difluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
14,16-difluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 663.67 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14,16-difluoro-9-(2-fluoroethyl)-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 166055753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).