tert-butyl (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-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

C26H25F3N4O4 — CID 138720937

IUPACtert-butyl (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-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
SMILESCN1C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCN2c2c1cnc1c(F)c(-c3c(O)cccc3F)c(F)cc21
InChIInChI=1S/C26H25F3N4O4/c1-26(2,3)37-25(36)32-8-9-33-17(12-32)24(35)31(4)16-11-30-22-13(23(16)33)10-15(28)20(21(22)29)19-14(27)6-5-7-18(19)34/h5-7,10-11,17,34H,8-9,12H2,1-4H3/t17-/m1/s1
InChIKeyQMZSXDQEZKNTOT-QGZVFWFLSA-N
MW514.50 g/mol
LogP4.43
Rot. Bonds1

About tert-butyl (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-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 (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-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 138720937) has the molecular formula C26H25F3N4O4 and a molecular weight of 514.50 g/mol. Its IUPAC name is tert-butyl (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-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 (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-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 CID138720937
Molecular FormulaC26H25F3N4O4
Molecular Weight514.50 g/mol
Exact Mass514.18
IUPAC Nametert-butyl (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-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
SMILESCN1C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCN2c2c1cnc1c(F)c(-c3c(O)cccc3F)c(F)cc21
InChIInChI=1S/C26H25F3N4O4/c1-26(2,3)37-25(36)32-8-9-33-17(12-32)24(35)31(4)16-11-30-22-13(23(16)33)10-15(28)20(21(22)29)19-14(27)6-5-7-18(19)34/h5-7,10-11,17,34H,8-9,12H2,1-4H3/t17-/m1/s1
InChIKeyQMZSXDQEZKNTOT-QGZVFWFLSA-N
XLogP4.43
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-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 (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-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 (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-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 138720937) is tert-butyl (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-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 (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-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 (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-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 CN1C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCN2c2c1cnc1c(F)c(-c3c(O)cccc3F)c(F)cc21.
What is the InChIKey of tert-butyl (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-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 QMZSXDQEZKNTOT-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H25F3N4O4/c1-26(2,3)37-25(36)32-8-9-33-17(12-32)24(35)31(4)16-11-30-22-13(23(16)33)10-15(28)20(21(22)29)19-14(27)6-5-7-18(19)34/h5-7,10-11,17,34H,8-9,12H2,1-4H3/t17-/m1/s1.
What are the key properties of tert-butyl (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-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 (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-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 514.50 g/mol, XLogP of 4.43, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-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 138720937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).