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

C32H45FN6O3 — CID 167526487

About 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

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 (PubChem CID 167526487) has the molecular formula C32H45FN6O3 and a molecular weight of 580.75 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167526487
• Molecular Formula: C32H45FN6O3
• Molecular Weight: 580.75 g/mol
• Exact Mass: 580.35
• IUPAC Name: 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
• SMILES: C[C@@H]1CN(CC(=O)N2c3cc(Cc4ccc(F)cc4)c(NC4CC4)nc3OC[C@@H]2C)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
• InChI: InChI=1S/C32H45FN6O3/c1-20-14-37(28(13-34-20)15-38-21(2)17-41-18-22(38)3)16-30(40)39-23(4)19-42-32-29(39)12-25(31(36-32)35-27-9-10-27)11-24-5-7-26(33)8-6-24/h5-8,12,20-23,27-28,34H,9-11,13-19H2,1-4H3,(H,35,36)/t20-,21-,22-,23+,28-/m1/s1
• InChIKey: NCCQVHMHHDVANL-MKOCJDFNSA-N
• XLogP: 3.27
• TPSA: 82.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.75
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@@H]1CN(CC(=O)N2c3cc(Cc4ccc(F)cc4)c(NC4CC4)nc3OC[C@@H]2C)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1.

What is the InChIKey of 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?

The InChIKey is NCCQVHMHHDVANL-MKOCJDFNSA-N. The full InChI is InChI=1S/C32H45FN6O3/c1-20-14-37(28(13-34-20)15-38-21(2)17-41-18-22(38)3)16-30(40)39-23(4)19-42-32-29(39)12-25(31(36-32)35-27-9-10-27)11-24-5-7-26(33)8-6-24/h5-8,12,20-23,27-28,34H,9-11,13-19H2,1-4H3,(H,35,36)/t20-,21-,22-,23+,28-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 580.75 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167526487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).