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

C36H41ClFN7O5 — CID 156732187

IUPACtert-butyl (4R,7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
SMILESCOc1cccc(F)c1-c1nc2c(cc1Cl)c1c(c(=O)n2-c2c(C(C)C)ncnc2C(C)C)NC(=O)[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN12
InChIInChI=1S/C36H41ClFN7O5/c1-17(2)26-31(27(18(3)4)40-16-39-26)45-32-20(13-21(37)28(41-32)25-22(38)11-10-12-24(25)49-9)30-29(34(45)47)42-33(46)23-15-43(19(5)14-44(23)30)35(48)50-36(6,7)8/h10-13,16-19,23H,14-15H2,1-9H3,(H,42,46)/t19-,23-/m1/s1
InChIKeyISLZSWYKFVXVDJ-AUSIDOKSSA-N
MW706.22 g/mol
LogP6.66
Rot. Bonds5

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

tert-butyl (4R,7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate (PubChem CID 156732187) has the molecular formula C36H41ClFN7O5 and a molecular weight of 706.22 g/mol. Its IUPAC name is tert-butyl (4R,7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[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-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
PubChem CID156732187
Molecular FormulaC36H41ClFN7O5
Molecular Weight706.22 g/mol
Exact Mass705.28
IUPAC Nametert-butyl (4R,7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
SMILESCOc1cccc(F)c1-c1nc2c(cc1Cl)c1c(c(=O)n2-c2c(C(C)C)ncnc2C(C)C)NC(=O)[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN12
InChIInChI=1S/C36H41ClFN7O5/c1-17(2)26-31(27(18(3)4)40-16-39-26)45-32-20(13-21(37)28(41-32)25-22(38)11-10-12-24(25)49-9)30-29(34(45)47)42-33(46)23-15-43(19(5)14-44(23)30)35(48)50-36(6,7)8/h10-13,16-19,23H,14-15H2,1-9H3,(H,42,46)/t19-,23-/m1/s1
InChIKeyISLZSWYKFVXVDJ-AUSIDOKSSA-N
XLogP6.66
TPSA131.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.22
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (4R,7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[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-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[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-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate (CID 156732187) is tert-butyl (4R,7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[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-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[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-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate is COc1cccc(F)c1-c1nc2c(cc1Cl)c1c(c(=O)n2-c2c(C(C)C)ncnc2C(C)C)NC(=O)[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN12.
What is the InChIKey of tert-butyl (4R,7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?
The InChIKey is ISLZSWYKFVXVDJ-AUSIDOKSSA-N. The full InChI is InChI=1S/C36H41ClFN7O5/c1-17(2)26-31(27(18(3)4)40-16-39-26)45-32-20(13-21(37)28(41-32)25-22(38)11-10-12-24(25)49-9)30-29(34(45)47)42-33(46)23-15-43(19(5)14-44(23)30)35(48)50-36(6,7)8/h10-13,16-19,23H,14-15H2,1-9H3,(H,42,46)/t19-,23-/m1/s1.
What are the key properties of tert-butyl (4R,7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?
tert-butyl (4R,7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate has a molecular weight of 706.22 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate is sourced from PubChem (CID 156732187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).