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

C31H42FN5O4 — CID 167526973

IUPAC2-[(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
SMILESC[C@@H]1CN(CC(=O)N2c3cc(Cc4ccc(F)cc4)c(CO)nc3OC[C@@H]2C)[C@@H](CN2CCOC[C@@H]2C2CC2)CN1
InChIInChI=1S/C31H42FN5O4/c1-20-14-36(26(13-33-20)15-35-9-10-40-19-29(35)23-5-6-23)16-30(39)37-21(2)18-41-31-28(37)12-24(27(17-38)34-31)11-22-3-7-25(32)8-4-22/h3-4,7-8,12,20-21,23,26,29,33,38H,5-6,9-11,13-19H2,1-2H3/t20-,21+,26-,29-/m1/s1
InChIKeyNJTIPCQGPXIGEZ-WGSUUSPFSA-N
MW567.71 g/mol
LogP2.19
Rot. Bonds8

About 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

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 (PubChem CID 167526973) has the molecular formula C31H42FN5O4 and a molecular weight of 567.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID167526973
Molecular FormulaC31H42FN5O4
Molecular Weight567.71 g/mol
Exact Mass567.32
IUPAC Name2-[(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
SMILESC[C@@H]1CN(CC(=O)N2c3cc(Cc4ccc(F)cc4)c(CO)nc3OC[C@@H]2C)[C@@H](CN2CCOC[C@@H]2C2CC2)CN1
InChIInChI=1S/C31H42FN5O4/c1-20-14-36(26(13-33-20)15-35-9-10-40-19-29(35)23-5-6-23)16-30(39)37-21(2)18-41-31-28(37)12-24(27(17-38)34-31)11-22-3-7-25(32)8-4-22/h3-4,7-8,12,20-21,23,26,29,33,38H,5-6,9-11,13-19H2,1-2H3/t20-,21+,26-,29-/m1/s1
InChIKeyNJTIPCQGPXIGEZ-WGSUUSPFSA-N
XLogP2.19
TPSA90.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.71
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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
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
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
(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
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
1-[6-bromo-7-[(4-fluorophenyl)methyl]-3-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 167526890
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-[8-[(4-fluorophenyl)methyl]-11-(hydroxymethyl)-3,3-dimethyl-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 175927574
1-[6-[(4-fluorophenyl)methyl]-5-(1-hydroxy-2-methoxyethyl)-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 126502429
1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperidin-1-yl]ethanone
CID 155657936
1-[6-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-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;(2S)-2-hydroxypropanoic acid
CID 175928574

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(CC(=O)N2c3cc(Cc4ccc(F)cc4)c(CO)nc3OC[C@@H]2C)[C@@H](CN2CCOC[C@@H]2C2CC2)CN1.
What is the InChIKey of 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?
The InChIKey is NJTIPCQGPXIGEZ-WGSUUSPFSA-N. The full InChI is InChI=1S/C31H42FN5O4/c1-20-14-36(26(13-33-20)15-35-9-10-40-19-29(35)23-5-6-23)16-30(39)37-21(2)18-41-31-28(37)12-24(27(17-38)34-31)11-22-3-7-25(32)8-4-22/h3-4,7-8,12,20-21,23,26,29,33,38H,5-6,9-11,13-19H2,1-2H3/t20-,21+,26-,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 567.71 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167526973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).