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

C39H43F3N6O5 — CID 166056149

IUPACmethyl 9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate
SMILESC=CC(=O)N1CC2C(C(=O)OC)N(CCN(C)C)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C39H43F3N6O5/c1-9-28(50)46-19-26-36(39(52)53-8)45(16-15-44(6)7)37-35(47(26)18-22(46)5)23-17-25(41)30(29-24(40)11-10-12-27(29)49)31(42)34(23)48(38(37)51)33-21(4)13-14-43-32(33)20(2)3/h9-14,17,20,22,26,36,49H,1,15-16,18-19H2,2-8H3
InChIKeyFWNSHBWJQRRQMP-UHFFFAOYSA-N
MW732.80 g/mol
LogP5.12
Rot. Bonds8

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

methyl 9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate (PubChem CID 166056149) has the molecular formula C39H43F3N6O5 and a molecular weight of 732.80 g/mol. Its IUPAC name is methyl 9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate.

Molecular Properties

Compound Namemethyl 9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate
PubChem CID166056149
Molecular FormulaC39H43F3N6O5
Molecular Weight732.80 g/mol
Exact Mass732.32
IUPAC Namemethyl 9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate
SMILESC=CC(=O)N1CC2C(C(=O)OC)N(CCN(C)C)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C39H43F3N6O5/c1-9-28(50)46-19-26-36(39(52)53-8)45(16-15-44(6)7)37-35(47(26)18-22(46)5)23-17-25(41)30(29-24(40)11-10-12-27(29)49)31(42)34(23)48(38(37)51)33-21(4)13-14-43-32(33)20(2)3/h9-14,17,20,22,26,36,49H,1,15-16,18-19H2,2-8H3
InChIKeyFWNSHBWJQRRQMP-UHFFFAOYSA-N
XLogP5.12
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.80
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate?
The IUPAC name of methyl 9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate (CID 166056149) is methyl 9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate.
What is the SMILES notation for methyl 9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate?
The canonical SMILES for methyl 9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate is C=CC(=O)N1CC2C(C(=O)OC)N(CCN(C)C)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.
What is the InChIKey of methyl 9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate?
The InChIKey is FWNSHBWJQRRQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F3N6O5/c1-9-28(50)46-19-26-36(39(52)53-8)45(16-15-44(6)7)37-35(47(26)18-22(46)5)23-17-25(41)30(29-24(40)11-10-12-27(29)49)31(42)34(23)48(38(37)51)33-21(4)13-14-43-32(33)20(2)3/h9-14,17,20,22,26,36,49H,1,15-16,18-19H2,2-8H3.
What are the key properties of methyl 9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate?
methyl 9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate has a molecular weight of 732.80 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8-carboxylate is sourced from PubChem (CID 166056149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).