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

C27H27ClF2N4O4 — CID 138721310

IUPACtert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c3c(cnc2c1F)NC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN31
InChIInChI=1S/C27H27ClF2N4O4/c1-13-11-34-18(12-33(13)26(36)38-27(2,3)4)25(35)32-17-10-31-23-14(24(17)34)9-15(28)20(22(23)30)21-16(29)7-6-8-19(21)37-5/h6-10,13,18H,11-12H2,1-5H3,(H,32,35)/t13-,18-/m1/s1
InChIKeyWTSOABVTHIEECR-FZKQIMNGSA-N
MW544.99 g/mol
LogP5.61
Rot. Bonds2

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

tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate (PubChem CID 138721310) has the molecular formula C27H27ClF2N4O4 and a molecular weight of 544.99 g/mol. Its IUPAC name is tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
PubChem CID138721310
Molecular FormulaC27H27ClF2N4O4
Molecular Weight544.99 g/mol
Exact Mass544.17
IUPAC Nametert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c3c(cnc2c1F)NC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN31
InChIInChI=1S/C27H27ClF2N4O4/c1-13-11-34-18(12-33(13)26(36)38-27(2,3)4)25(35)32-17-10-31-23-14(24(17)34)9-15(28)20(22(23)30)21-16(29)7-6-8-19(21)37-5/h6-10,13,18H,11-12H2,1-5H3,(H,32,35)/t13-,18-/m1/s1
InChIKeyWTSOABVTHIEECR-FZKQIMNGSA-N
XLogP5.61
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.99
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-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-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate?
The IUPAC name of tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate (CID 138721310) is tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate.
What is the SMILES notation for tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate?
The canonical SMILES for tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate is COc1cccc(F)c1-c1c(Cl)cc2c3c(cnc2c1F)NC(=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-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate?
The InChIKey is WTSOABVTHIEECR-FZKQIMNGSA-N. The full InChI is InChI=1S/C27H27ClF2N4O4/c1-13-11-34-18(12-33(13)26(36)38-27(2,3)4)25(35)32-17-10-31-23-14(24(17)34)9-15(28)20(22(23)30)21-16(29)7-6-8-19(21)37-5/h6-10,13,18H,11-12H2,1-5H3,(H,32,35)/t13-,18-/m1/s1.
What are the key properties of tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate?
tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate has a molecular weight of 544.99 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate is sourced from PubChem (CID 138721310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).