methyl 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-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

C36H35F4N5O5 — CID 166056454

IUPACmethyl 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-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(CF)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C36H35F4N5O5/c1-7-25(47)42-15-23-33(36(49)50-6)44(16-37)34-32(43(23)14-19(42)5)20-13-22(39)27(26-21(38)9-8-10-24(26)46)28(40)31(20)45(35(34)48)30-18(4)11-12-41-29(30)17(2)3/h7-13,17,19,23,33,46H,1,14-16H2,2-6H3
InChIKeyMSFOKZGWPQXVIR-UHFFFAOYSA-N
MW693.70 g/mol
LogP5.49
Rot. Bonds6

About methyl 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-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 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-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 166056454) has the molecular formula C36H35F4N5O5 and a molecular weight of 693.70 g/mol. Its IUPAC name is methyl 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-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 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-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 CID166056454
Molecular FormulaC36H35F4N5O5
Molecular Weight693.70 g/mol
Exact Mass693.26
IUPAC Namemethyl 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-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(CF)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C36H35F4N5O5/c1-7-25(47)42-15-23-33(36(49)50-6)44(16-37)34-32(43(23)14-19(42)5)20-13-22(39)27(26-21(38)9-8-10-24(26)46)28(40)31(20)45(35(34)48)30-18(4)11-12-41-29(30)17(2)3/h7-13,17,19,23,33,46H,1,14-16H2,2-6H3
InChIKeyMSFOKZGWPQXVIR-UHFFFAOYSA-N
XLogP5.49
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.70
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-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 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-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 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-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 166056454) is methyl 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-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 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-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 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-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(CF)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.
What is the InChIKey of methyl 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-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 MSFOKZGWPQXVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F4N5O5/c1-7-25(47)42-15-23-33(36(49)50-6)44(16-37)34-32(43(23)14-19(42)5)20-13-22(39)27(26-21(38)9-8-10-24(26)46)28(40)31(20)45(35(34)48)30-18(4)11-12-41-29(30)17(2)3/h7-13,17,19,23,33,46H,1,14-16H2,2-6H3.
What are the key properties of methyl 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-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 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-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 693.70 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-(fluoromethyl)-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 166056454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).