benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C31H35FN4O4 — CID 167526449

IUPACbenzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESC[C@H]1COc2nc(C(=O)NCC3CCN(C)CC3)c(Cc3ccc(F)cc3)cc2N1C(=O)OCc1ccccc1
InChIInChI=1S/C31H35FN4O4/c1-21-19-39-30-27(36(21)31(38)40-20-24-6-4-3-5-7-24)17-25(16-22-8-10-26(32)11-9-22)28(34-30)29(37)33-18-23-12-14-35(2)15-13-23/h3-11,17,21,23H,12-16,18-20H2,1-2H3,(H,33,37)/t21-/m0/s1
InChIKeyWWPORMBIDYWQIL-NRFANRHFSA-N
MW546.64 g/mol
LogP4.81
Rot. Bonds7

About benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 167526449) has the molecular formula C31H35FN4O4 and a molecular weight of 546.64 g/mol. Its IUPAC name is benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
PubChem CID167526449
Molecular FormulaC31H35FN4O4
Molecular Weight546.64 g/mol
Exact Mass546.26
IUPAC Namebenzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESC[C@H]1COc2nc(C(=O)NCC3CCN(C)CC3)c(Cc3ccc(F)cc3)cc2N1C(=O)OCc1ccccc1
InChIInChI=1S/C31H35FN4O4/c1-21-19-39-30-27(36(21)31(38)40-20-24-6-4-3-5-7-24)17-25(16-22-8-10-26(32)11-9-22)28(34-30)29(37)33-18-23-12-14-35(2)15-13-23/h3-11,17,21,23H,12-16,18-20H2,1-2H3,(H,33,37)/t21-/m0/s1
InChIKeyWWPORMBIDYWQIL-NRFANRHFSA-N
XLogP4.81
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.64
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate with MolForge

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Related Compounds

benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[[(3S)-oxolan-3-yl]carbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 167526474
benzyl (2S)-7-[(4-fluorophenyl)methyl]-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 167526703
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 N-[(2S)-1-(2-chloroacetyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate
CID 167526967
(4-fluorophenyl)methyl 4-[[(1-methylpyrrole-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 10270687
benzyl N-(1-methylpiperidin-4-yl)carbamate;hydrochloride
CID 141061173
benzyl 4-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 10132923
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
benzyl 4-[(4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 170459932
benzyl 4-[[(6-chloropyridine-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58933687
benzyl 4-[[[2-(cyclobutylamino)pyridine-4-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 59074849
benzyl 4-[[[2-(methylamino)pyrimidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 58933693

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The IUPAC name of benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 167526449) is benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is C[C@H]1COc2nc(C(=O)NCC3CCN(C)CC3)c(Cc3ccc(F)cc3)cc2N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The InChIKey is WWPORMBIDYWQIL-NRFANRHFSA-N. The full InChI is InChI=1S/C31H35FN4O4/c1-21-19-39-30-27(36(21)31(38)40-20-24-6-4-3-5-7-24)17-25(16-22-8-10-26(32)11-9-22)28(34-30)29(37)33-18-23-12-14-35(2)15-13-23/h3-11,17,21,23H,12-16,18-20H2,1-2H3,(H,33,37)/t21-/m0/s1.
What are the key properties of benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 546.64 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[(1-methylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 167526449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).