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

C34H35ClF2N6O5 — CID 166056383

IUPACtert-butyl (4R,7R)-16-chloro-12-(4,6-dimethylpyrimidin-5-yl)-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-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)c2c1F)N(C)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN31
InChIInChI=1S/C34H35ClF2N6O5/c1-16-13-42-22(14-41(16)33(46)48-34(4,5)6)31(44)40(7)30-29(42)19-12-20(35)24(25-21(36)10-9-11-23(25)47-8)26(37)28(19)43(32(30)45)27-17(2)38-15-39-18(27)3/h9-12,15-16,22H,13-14H2,1-8H3/t16-,22-/m1/s1
InChIKeySXMKLWRMXBSYCN-OPAMFIHVSA-N
MW681.14 g/mol
LogP5.80
Rot. Bonds3

About tert-butyl (4R,7R)-16-chloro-12-(4,6-dimethylpyrimidin-5-yl)-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-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-12-(4,6-dimethylpyrimidin-5-yl)-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-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 166056383) has the molecular formula C34H35ClF2N6O5 and a molecular weight of 681.14 g/mol. Its IUPAC name is tert-butyl (4R,7R)-16-chloro-12-(4,6-dimethylpyrimidin-5-yl)-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-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-12-(4,6-dimethylpyrimidin-5-yl)-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-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 CID166056383
Molecular FormulaC34H35ClF2N6O5
Molecular Weight681.14 g/mol
Exact Mass680.23
IUPAC Nametert-butyl (4R,7R)-16-chloro-12-(4,6-dimethylpyrimidin-5-yl)-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-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)c2c1F)N(C)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN31
InChIInChI=1S/C34H35ClF2N6O5/c1-16-13-42-22(14-41(16)33(46)48-34(4,5)6)31(44)40(7)30-29(42)19-12-20(35)24(25-21(36)10-9-11-23(25)47-8)26(37)28(19)43(32(30)45)27-17(2)38-15-39-18(27)3/h9-12,15-16,22H,13-14H2,1-8H3/t16-,22-/m1/s1
InChIKeySXMKLWRMXBSYCN-OPAMFIHVSA-N
XLogP5.80
TPSA110.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.14
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (4R,7R)-16-chloro-12-(4,6-dimethylpyrimidin-5-yl)-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-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-12-(4,6-dimethylpyrimidin-5-yl)-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-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-12-(4,6-dimethylpyrimidin-5-yl)-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-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 166056383) is tert-butyl (4R,7R)-16-chloro-12-(4,6-dimethylpyrimidin-5-yl)-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-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-12-(4,6-dimethylpyrimidin-5-yl)-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-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-12-(4,6-dimethylpyrimidin-5-yl)-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-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)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-12-(4,6-dimethylpyrimidin-5-yl)-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-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 SXMKLWRMXBSYCN-OPAMFIHVSA-N. The full InChI is InChI=1S/C34H35ClF2N6O5/c1-16-13-42-22(14-41(16)33(46)48-34(4,5)6)31(44)40(7)30-29(42)19-12-20(35)24(25-21(36)10-9-11-23(25)47-8)26(37)28(19)43(32(30)45)27-17(2)38-15-39-18(27)3/h9-12,15-16,22H,13-14H2,1-8H3/t16-,22-/m1/s1.
What are the key properties of tert-butyl (4R,7R)-16-chloro-12-(4,6-dimethylpyrimidin-5-yl)-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-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-12-(4,6-dimethylpyrimidin-5-yl)-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-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 681.14 g/mol, XLogP of 5.80, 3 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-12-(4,6-dimethylpyrimidin-5-yl)-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-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 166056383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).