tert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,11,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate

C24H24ClFN4O4 — CID 138721304

IUPACtert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,11,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3c(nnc4cc(-c5c(O)cccc5F)c(Cl)cc34)OC[C@H]2C1
InChIInChI=1S/C24H24ClFN4O4/c1-24(2,3)34-23(32)29-7-8-30-13(11-29)12-33-22-21(30)15-9-16(25)14(10-18(15)27-28-22)20-17(26)5-4-6-19(20)31/h4-6,9-10,13,31H,7-8,11-12H2,1-3H3/t13-/m1/s1
InChIKeyZLYZOFAKHOHKAL-CYBMUJFWSA-N
MW486.93 g/mol
LogP4.61
Rot. Bonds1

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

tert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,11,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate (PubChem CID 138721304) has the molecular formula C24H24ClFN4O4 and a molecular weight of 486.93 g/mol. Its IUPAC name is tert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,11,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,11,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
PubChem CID138721304
Molecular FormulaC24H24ClFN4O4
Molecular Weight486.93 g/mol
Exact Mass486.15
IUPAC Nametert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,11,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3c(nnc4cc(-c5c(O)cccc5F)c(Cl)cc34)OC[C@H]2C1
InChIInChI=1S/C24H24ClFN4O4/c1-24(2,3)34-23(32)29-7-8-30-13(11-29)12-33-22-21(30)15-9-16(25)14(10-18(15)27-28-22)20-17(26)5-4-6-19(20)31/h4-6,9-10,13,31H,7-8,11-12H2,1-3H3/t13-/m1/s1
InChIKeyZLYZOFAKHOHKAL-CYBMUJFWSA-N
XLogP4.61
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.93
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,11,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 159252985
tert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 178152891
tert-butyl (11R)-4-amino-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168821124
tert-butyl (11R)-4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168820863
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(3S)-3-methylmorpholin-4-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 163581482
tert-butyl 7-chloro-4-fluoro-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-13-carboxylate
CID 175828510
tert-butyl (11R)-4-(4-azaspiro[2.4]heptan-4-yl)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168821129
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168820793
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168820358
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-4,6-dihydropyrrolo[3,4-c][1,2]oxazol-5-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168820290
tert-butyl 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 178152551
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168820551

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,11,12-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)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,11,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate (CID 138721304) is tert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,11,12-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)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,11,12-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)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,11,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate is CC(C)(C)OC(=O)N1CCN2c3c(nnc4cc(-c5c(O)cccc5F)c(Cl)cc34)OC[C@H]2C1.
What is the InChIKey of tert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,11,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate?
The InChIKey is ZLYZOFAKHOHKAL-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H24ClFN4O4/c1-24(2,3)34-23(32)29-7-8-30-13(11-29)12-33-22-21(30)15-9-16(25)14(10-18(15)27-28-22)20-17(26)5-4-6-19(20)31/h4-6,9-10,13,31H,7-8,11-12H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,11,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate?
tert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,11,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate has a molecular weight of 486.93 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,11,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate is sourced from PubChem (CID 138721304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).