(2R,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

C29H34FN3O4 — CID 54626917

About (2R,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

(2R,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54626917) has the molecular formula C29H34FN3O4 and a molecular weight of 507.61 g/mol. Its IUPAC name is (2R,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

• Compound Name: (2R,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• PubChem CID: 54626917
• Molecular Formula: C29H34FN3O4
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.25
• IUPAC Name: (2R,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• SMILES: COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1cccc(F)c1)O2
• InChI: InChI=1S/C29H34FN3O4/c1-19-15-33(20(2)18-34)29(35)25-13-22(24-10-5-6-11-26(24)36-4)14-31-28(25)37-27(19)17-32(3)16-21-8-7-9-23(30)12-21/h5-14,19-20,27,34H,15-18H2,1-4H3/t19-,20+,27-/m0/s1
• InChIKey: SCZPRFTXHFXROF-VKIDHGPPSA-N
• XLogP: 4.25
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The IUPAC name of (2R,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54626917) is (2R,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

What is the SMILES notation for (2R,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The canonical SMILES for (2R,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1cccc(F)c1)O2.

What is the InChIKey of (2R,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The InChIKey is SCZPRFTXHFXROF-VKIDHGPPSA-N. The full InChI is InChI=1S/C29H34FN3O4/c1-19-15-33(20(2)18-34)29(35)25-13-22(24-10-5-6-11-26(24)36-4)14-31-28(25)37-27(19)17-32(3)16-21-8-7-9-23(30)12-21/h5-14,19-20,27,34H,15-18H2,1-4H3/t19-,20+,27-/m0/s1.

What are the key properties of (2R,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

(2R,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 507.61 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 54626917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).