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

C35H50FN5O5 — CID 167526625

IUPACtert-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
SMILESCC(C)[C@H]1COc2ncc(Cc3ccc(F)cc3)cc2N1C(=O)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1CN1CCOC[C@H]1C
InChIInChI=1S/C35H50FN5O5/c1-23(2)31-22-45-33-30(15-27(16-37-33)14-26-8-10-28(36)11-9-26)41(31)32(42)20-39-17-24(3)40(34(43)46-35(5,6)7)19-29(39)18-38-12-13-44-21-25(38)4/h8-11,15-16,23-25,29,31H,12-14,17-22H2,1-7H3/t24-,25-,29+,31-/m1/s1
InChIKeyQBTYLDSAAIEODC-HZBLSIGESA-N
MW639.81 g/mol
LogP4.59
Rot. Bonds7

About 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

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 (PubChem CID 167526625) has the molecular formula C35H50FN5O5 and a molecular weight of 639.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID167526625
Molecular FormulaC35H50FN5O5
Molecular Weight639.81 g/mol
Exact Mass639.38
IUPAC Nametert-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
SMILESCC(C)[C@H]1COc2ncc(Cc3ccc(F)cc3)cc2N1C(=O)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1CN1CCOC[C@H]1C
InChIInChI=1S/C35H50FN5O5/c1-23(2)31-22-45-33-30(15-27(16-37-33)14-26-8-10-28(36)11-9-26)41(31)32(42)20-39-17-24(3)40(34(43)46-35(5,6)7)19-29(39)18-38-12-13-44-21-25(38)4/h8-11,15-16,23-25,29,31H,12-14,17-22H2,1-7H3/t24-,25-,29+,31-/m1/s1
InChIKeyQBTYLDSAAIEODC-HZBLSIGESA-N
XLogP4.59
TPSA87.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.81
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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)-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
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 (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[(2S)-2-(ethylsulfonylamino)-7-[(4-fluorophenyl)methyl]-2-methyl-3H-pyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 175915889
tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 167526576
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
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)-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
tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 167526510
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-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate;1-[6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 158969586

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@H]1COc2ncc(Cc3ccc(F)cc3)cc2N1C(=O)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1CN1CCOC[C@H]1C.
What is the InChIKey of 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?
The InChIKey is QBTYLDSAAIEODC-HZBLSIGESA-N. The full InChI is InChI=1S/C35H50FN5O5/c1-23(2)31-22-45-33-30(15-27(16-37-33)14-26-8-10-28(36)11-9-26)41(31)32(42)20-39-17-24(3)40(34(43)46-35(5,6)7)19-29(39)18-38-12-13-44-21-25(38)4/h8-11,15-16,23-25,29,31H,12-14,17-22H2,1-7H3/t24-,25-,29+,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 639.81 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167526625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).