2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-ethoxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone

C31H44FN5O4 — CID 168840326

IUPAC2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-ethoxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone
SMILESCCOc1nc2c(cc1Cc1ccc(F)cc1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1[C@H](C)COC[C@H]1C)C(C)CO2
InChIInChI=1S/C31H44FN5O4/c1-6-40-30-25(11-24-7-9-26(32)10-8-24)12-28-31(34-30)41-19-23(5)37(28)29(38)16-35-14-20(2)33-13-27(35)15-36-21(3)17-39-18-22(36)4/h7-10,12,20-23,27,33H,6,11,13-19H2,1-5H3/t20-,21-,22-,23?,27-/m1/s1
InChIKeyKIPWUMQPJUYWMU-JLSSUTDZSA-N
MW569.72 g/mol
LogP3.10
Rot. Bonds8

About 2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-ethoxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone

2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-ethoxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone (PubChem CID 168840326) has the molecular formula C31H44FN5O4 and a molecular weight of 569.72 g/mol. Its IUPAC name is 2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-ethoxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-ethoxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone
PubChem CID168840326
Molecular FormulaC31H44FN5O4
Molecular Weight569.72 g/mol
Exact Mass569.34
IUPAC Name2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-ethoxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone
SMILESCCOc1nc2c(cc1Cc1ccc(F)cc1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1[C@H](C)COC[C@H]1C)C(C)CO2
InChIInChI=1S/C31H44FN5O4/c1-6-40-30-25(11-24-7-9-26(32)10-8-24)12-28-31(34-30)41-19-23(5)37(28)29(38)16-35-14-20(2)33-13-27(35)15-36-21(3)17-39-18-22(36)4/h7-10,12,20-23,27,33H,6,11,13-19H2,1-5H3/t20-,21-,22-,23?,27-/m1/s1
InChIKeyKIPWUMQPJUYWMU-JLSSUTDZSA-N
XLogP3.10
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.72
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-ethoxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[(2S)-6-(cyclopropylamino)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
CID 167526487
(2S)-N-tert-butyl-1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide
CID 167526546
1-[2-cyclopropyl-7-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
CID 168840312
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
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
2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[7-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone
CID 167526586
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
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
2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;dihydrochloride
CID 126506680
1-[5-[(1R)-1,2-dihydroxyethyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
CID 142773200
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-ethoxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone?
The IUPAC name of 2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-ethoxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone (CID 168840326) is 2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-ethoxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone.
What is the SMILES notation for 2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-ethoxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone?
The canonical SMILES for 2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-ethoxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone is CCOc1nc2c(cc1Cc1ccc(F)cc1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1[C@H](C)COC[C@H]1C)C(C)CO2.
What is the InChIKey of 2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-ethoxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone?
The InChIKey is KIPWUMQPJUYWMU-JLSSUTDZSA-N. The full InChI is InChI=1S/C31H44FN5O4/c1-6-40-30-25(11-24-7-9-26(32)10-8-24)12-28-31(34-30)41-19-23(5)37(28)29(38)16-35-14-20(2)33-13-27(35)15-36-21(3)17-39-18-22(36)4/h7-10,12,20-23,27,33H,6,11,13-19H2,1-5H3/t20-,21-,22-,23?,27-/m1/s1.
What are the key properties of 2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-ethoxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone?
2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-ethoxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone has a molecular weight of 569.72 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-ethoxy-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]ethanone is sourced from PubChem (CID 168840326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).