tert-butyl (2R,5S)-5-[[(3R)-3-(ethoxymethyl)morpholin-4-yl]methyl]-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate

C36H52FN5O7 — CID 167526709

IUPACtert-butyl (2R,5S)-5-[[(3R)-3-(ethoxymethyl)morpholin-4-yl]methyl]-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
SMILESCCOC[C@@H]1COCCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1c2cc(Cc3ccc(F)cc3)c(CO)nc2OC[C@@H]1C
InChIInChI=1S/C36H52FN5O7/c1-7-46-22-30-23-47-13-12-39(30)17-29-18-41(35(45)49-36(4,5)6)24(2)16-40(29)19-33(44)42-25(3)21-48-34-32(42)15-27(31(20-43)38-34)14-26-8-10-28(37)11-9-26/h8-11,15,24-25,29-30,43H,7,12-14,16-23H2,1-6H3/t24-,25+,29+,30-/m1/s1
InChIKeyVCUNVKMYTFGMBI-VMGOQZOXSA-N
MW685.84 g/mol
LogP3.46
Rot. Bonds10

About tert-butyl (2R,5S)-5-[[(3R)-3-(ethoxymethyl)morpholin-4-yl]methyl]-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5S)-5-[[(3R)-3-(ethoxymethyl)morpholin-4-yl]methyl]-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 167526709) has the molecular formula C36H52FN5O7 and a molecular weight of 685.84 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[[(3R)-3-(ethoxymethyl)morpholin-4-yl]methyl]-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-[[(3R)-3-(ethoxymethyl)morpholin-4-yl]methyl]-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
PubChem CID167526709
Molecular FormulaC36H52FN5O7
Molecular Weight685.84 g/mol
Exact Mass685.39
IUPAC Nametert-butyl (2R,5S)-5-[[(3R)-3-(ethoxymethyl)morpholin-4-yl]methyl]-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
SMILESCCOC[C@@H]1COCCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1c2cc(Cc3ccc(F)cc3)c(CO)nc2OC[C@@H]1C
InChIInChI=1S/C36H52FN5O7/c1-7-46-22-30-23-47-13-12-39(30)17-29-18-41(35(45)49-36(4,5)6)24(2)16-40(29)19-33(44)42-25(3)21-48-34-32(42)15-27(31(20-43)38-34)14-26-8-10-28(37)11-9-26/h8-11,15,24-25,29-30,43H,7,12-14,16-23H2,1-6H3/t24-,25+,29+,30-/m1/s1
InChIKeyVCUNVKMYTFGMBI-VMGOQZOXSA-N
XLogP3.46
TPSA117.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.84
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2R,5S)-5-[[(3R)-3-(ethoxymethyl)morpholin-4-yl]methyl]-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-6-formyl-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 167526862
tert-butyl (2R,5S)-4-[2-[(2S)-6-(acetyloxymethyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R,6R)-2,4,6-trimethylpiperazin-1-yl]methyl]piperazine-1-carboxylate
CID 167526471
tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-(propanoylamino)-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 167526493
2-[(2R,5R)-2-[[(3S)-3-cyclopropylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[(2S)-7-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone
CID 167526973
tert-butyl (2R,5S)-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-2-propan-2-yl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
CID 167526625
tert-butyl (2R,5S)-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
CID 167526797
tert-butyl (2R,5S)-4-[2-[(2S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 167526877
1-[(2S)-2-(ethoxymethyl)-7-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 167526931
tert-butyl (2R,5S)-4-[2-[12-carbamoyl-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
CID 176773883
tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3-[2-[[6-[(4-fluorophenyl)methyl]-3-methyl-1-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-2H-indole-3-carbonyl]amino]ethylcarbamoyl]-3-methyl-2H-indol-1-yl]-2-oxoethyl]-2-methyl-5-[(3-methylmorpholin-4-yl)methyl]piperazine-1-carboxylate
CID 145399645
tert-butyl (2S)-6-acetyloxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 167526763
tert-butyl (2R,5S)-4-[2-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(3-oxopiperazin-1-yl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
CID 176774003

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-[[(3R)-3-(ethoxymethyl)morpholin-4-yl]methyl]-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-[[(3R)-3-(ethoxymethyl)morpholin-4-yl]methyl]-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate (CID 167526709) is tert-butyl (2R,5S)-5-[[(3R)-3-(ethoxymethyl)morpholin-4-yl]methyl]-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-[[(3R)-3-(ethoxymethyl)morpholin-4-yl]methyl]-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-[[(3R)-3-(ethoxymethyl)morpholin-4-yl]methyl]-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate is CCOC[C@@H]1COCCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1c2cc(Cc3ccc(F)cc3)c(CO)nc2OC[C@@H]1C.
What is the InChIKey of tert-butyl (2R,5S)-5-[[(3R)-3-(ethoxymethyl)morpholin-4-yl]methyl]-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is VCUNVKMYTFGMBI-VMGOQZOXSA-N. The full InChI is InChI=1S/C36H52FN5O7/c1-7-46-22-30-23-47-13-12-39(30)17-29-18-41(35(45)49-36(4,5)6)24(2)16-40(29)19-33(44)42-25(3)21-48-34-32(42)15-27(31(20-43)38-34)14-26-8-10-28(37)11-9-26/h8-11,15,24-25,29-30,43H,7,12-14,16-23H2,1-6H3/t24-,25+,29+,30-/m1/s1.
What are the key properties of tert-butyl (2R,5S)-5-[[(3R)-3-(ethoxymethyl)morpholin-4-yl]methyl]-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-5-[[(3R)-3-(ethoxymethyl)morpholin-4-yl]methyl]-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 685.84 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-[[(3R)-3-(ethoxymethyl)morpholin-4-yl]methyl]-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-6-(hydroxymethyl)-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 167526709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).