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

C29H34FN3O4 — CID 44617724

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

(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 44617724) has the molecular formula C29H34FN3O4 and a molecular weight of 507.61 g/mol. Its IUPAC name is (2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

• Compound Name: (2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• PubChem CID: 44617724
• Molecular Formula: C29H34FN3O4
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.25
• IUPAC Name: (2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• SMILES: COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccc(F)cc2)O3)c1
• InChI: InChI=1S/C29H34FN3O4/c1-19-15-33(20(2)18-34)29(35)26-13-23(22-6-5-7-25(12-22)36-4)14-31-28(26)37-27(19)17-32(3)16-21-8-10-24(30)11-9-21/h5-14,19-20,27,34H,15-18H2,1-4H3/t19-,20+,27-/m0/s1
• InChIKey: MLZMDCRGDXOEAW-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-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The IUPAC name of (2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 44617724) is (2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-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-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The canonical SMILES for (2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc2ccc(F)cc2)O3)c1.

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

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

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

(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-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-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 44617724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).