methyl 14,16-difluoro-9-(2-fluoroethyl)-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

C37H37F4N5O5 — CID 166055706

IUPACmethyl 14,16-difluoro-9-(2-fluoroethyl)-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(CCF)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C37H37F4N5O5/c1-7-26(48)44-17-24-34(37(50)51-6)43(14-12-38)35-33(45(24)16-20(44)5)21-15-23(40)28(27-22(39)9-8-10-25(27)47)29(41)32(21)46(36(35)49)31-19(4)11-13-42-30(31)18(2)3/h7-11,13,15,18,20,24,34,47H,1,12,14,16-17H2,2-6H3
InChIKeyFPLWYIRHGJONGX-UHFFFAOYSA-N
MW707.73 g/mol
LogP5.53
Rot. Bonds7

About methyl 14,16-difluoro-9-(2-fluoroethyl)-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 14,16-difluoro-9-(2-fluoroethyl)-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 166055706) has the molecular formula C37H37F4N5O5 and a molecular weight of 707.73 g/mol. Its IUPAC name is methyl 14,16-difluoro-9-(2-fluoroethyl)-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 14,16-difluoro-9-(2-fluoroethyl)-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 CID166055706
Molecular FormulaC37H37F4N5O5
Molecular Weight707.73 g/mol
Exact Mass707.27
IUPAC Namemethyl 14,16-difluoro-9-(2-fluoroethyl)-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(CCF)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C37H37F4N5O5/c1-7-26(48)44-17-24-34(37(50)51-6)43(14-12-38)35-33(45(24)16-20(44)5)21-15-23(40)28(27-22(39)9-8-10-25(27)47)29(41)32(21)46(36(35)49)31-19(4)11-13-42-30(31)18(2)3/h7-11,13,15,18,20,24,34,47H,1,12,14,16-17H2,2-6H3
InChIKeyFPLWYIRHGJONGX-UHFFFAOYSA-N
XLogP5.53
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.73
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 14,16-difluoro-9-(2-fluoroethyl)-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 14,16-difluoro-9-(2-fluoroethyl)-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 14,16-difluoro-9-(2-fluoroethyl)-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 166055706) is methyl 14,16-difluoro-9-(2-fluoroethyl)-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 14,16-difluoro-9-(2-fluoroethyl)-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 14,16-difluoro-9-(2-fluoroethyl)-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(CCF)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-9-(2-fluoroethyl)-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 FPLWYIRHGJONGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F4N5O5/c1-7-26(48)44-17-24-34(37(50)51-6)43(14-12-38)35-33(45(24)16-20(44)5)21-15-23(40)28(27-22(39)9-8-10-25(27)47)29(41)32(21)46(36(35)49)31-19(4)11-13-42-30(31)18(2)3/h7-11,13,15,18,20,24,34,47H,1,12,14,16-17H2,2-6H3.
What are the key properties of methyl 14,16-difluoro-9-(2-fluoroethyl)-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 14,16-difluoro-9-(2-fluoroethyl)-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 707.73 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 14,16-difluoro-9-(2-fluoroethyl)-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 166055706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).