tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C25H25FN2O3 — CID 167526510

IUPACtert-butyl (2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cc(Cc3ccc(F)cc3)cnc2OC[C@@H]1c1ccccc1
InChIInChI=1S/C25H25FN2O3/c1-25(2,3)31-24(29)28-21-14-18(13-17-9-11-20(26)12-10-17)15-27-23(21)30-16-22(28)19-7-5-4-6-8-19/h4-12,14-15,22H,13,16H2,1-3H3/t22-/m1/s1
InChIKeyLKJDZLQVYYUWPQ-JOCHJYFZSA-N
MW420.48 g/mol
LogP5.69
Rot. Bonds3

About tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 167526510) has the molecular formula C25H25FN2O3 and a molecular weight of 420.48 g/mol. Its IUPAC name is tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
PubChem CID167526510
Molecular FormulaC25H25FN2O3
Molecular Weight420.48 g/mol
Exact Mass420.18
IUPAC Nametert-butyl (2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cc(Cc3ccc(F)cc3)cnc2OC[C@@H]1c1ccccc1
InChIInChI=1S/C25H25FN2O3/c1-25(2,3)31-24(29)28-21-14-18(13-17-9-11-20(26)12-10-17)15-27-23(21)30-16-22(28)19-7-5-4-6-8-19/h4-12,14-15,22H,13,16H2,1-3H3/t22-/m1/s1
InChIKeyLKJDZLQVYYUWPQ-JOCHJYFZSA-N
XLogP5.69
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 167526576
2-chloro-1-[(2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone
CID 167526480
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)-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 2-benzyl-7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 175410908
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 (2S)-2-(4-fluorophenyl)-2,3-dihydroindole-1-carboxylate
CID 11681181
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]-6-[2-(2-methoxyethoxy)ethylcarbamoyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 167526483
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
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
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 167526510) is tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is CC(C)(C)OC(=O)N1c2cc(Cc3ccc(F)cc3)cnc2OC[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The InChIKey is LKJDZLQVYYUWPQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25FN2O3/c1-25(2,3)31-24(29)28-21-14-18(13-17-9-11-20(26)12-10-17)15-27-23(21)30-16-22(28)19-7-5-4-6-8-19/h4-12,14-15,22H,13,16H2,1-3H3/t22-/m1/s1.
What are the key properties of tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 420.48 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 167526510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).