tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate

C36H39ClF2N6O5 — CID 166056336

IUPACtert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c3c(c(=O)n(-c4c(C)ncnc4C(C)C)c2c1F)N(C)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN31
InChIInChI=1S/C36H39ClF2N6O5/c1-17(2)28-29(19(4)40-16-41-28)45-30-20(13-21(37)25(27(30)39)26-22(38)11-10-12-24(26)49-9)31-32(34(45)47)42(8)33(46)23-15-43(18(3)14-44(23)31)35(48)50-36(5,6)7/h10-13,16-18,23H,14-15H2,1-9H3/t18-,23-/m1/s1
InChIKeyAROHBFKEEOTRCY-WZONZLPQSA-N
MW709.19 g/mol
LogP6.61
Rot. Bonds4

About tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate

tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate (PubChem CID 166056336) has the molecular formula C36H39ClF2N6O5 and a molecular weight of 709.19 g/mol. Its IUPAC name is tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
PubChem CID166056336
Molecular FormulaC36H39ClF2N6O5
Molecular Weight709.19 g/mol
Exact Mass708.26
IUPAC Nametert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c3c(c(=O)n(-c4c(C)ncnc4C(C)C)c2c1F)N(C)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN31
InChIInChI=1S/C36H39ClF2N6O5/c1-17(2)28-29(19(4)40-16-41-28)45-30-20(13-21(37)25(27(30)39)26-22(38)11-10-12-24(26)49-9)31-32(34(45)47)42(8)33(46)23-15-43(18(3)14-44(23)31)35(48)50-36(5,6)7/h10-13,16-18,23H,14-15H2,1-9H3/t18-,23-/m1/s1
InChIKeyAROHBFKEEOTRCY-WZONZLPQSA-N
XLogP6.61
TPSA110.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.19
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?
The IUPAC name of tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate (CID 166056336) is tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate.
What is the SMILES notation for tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?
The canonical SMILES for tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate is COc1cccc(F)c1-c1c(Cl)cc2c3c(c(=O)n(-c4c(C)ncnc4C(C)C)c2c1F)N(C)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN31.
What is the InChIKey of tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?
The InChIKey is AROHBFKEEOTRCY-WZONZLPQSA-N. The full InChI is InChI=1S/C36H39ClF2N6O5/c1-17(2)28-29(19(4)40-16-41-28)45-30-20(13-21(37)25(27(30)39)26-22(38)11-10-12-24(26)49-9)31-32(34(45)47)42(8)33(46)23-15-43(18(3)14-44(23)31)35(48)50-36(5,6)7/h10-13,16-18,23H,14-15H2,1-9H3/t18-,23-/m1/s1.
What are the key properties of tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?
tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate has a molecular weight of 709.19 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate is sourced from PubChem (CID 166056336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).