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

C22H28FN3O3 — CID 54622191

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

(2R,3S)-2-[(dimethylamino)methyl]-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54622191) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is (2R,3S)-2-[(dimethylamino)methyl]-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

• Compound Name: (2R,3S)-2-[(dimethylamino)methyl]-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• PubChem CID: 54622191
• Molecular Formula: C22H28FN3O3
• Molecular Weight: 401.48 g/mol
• Exact Mass: 401.21
• IUPAC Name: (2R,3S)-2-[(dimethylamino)methyl]-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
• SMILES: C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)Oc2ncc(-c3ccccc3F)cc2C1=O
• InChI: InChI=1S/C22H28FN3O3/c1-14-11-26(15(2)13-27)22(28)18-9-16(17-7-5-6-8-19(17)23)10-24-21(18)29-20(14)12-25(3)4/h5-10,14-15,20,27H,11-13H2,1-4H3/t14-,15+,20-/m0/s1
• InChIKey: BAHHXHYBMMJGFL-MDOVXXIYSA-N
• XLogP: 2.67
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.48
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R,3S)-2-[(dimethylamino)methyl]-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54622191) is (2R,3S)-2-[(dimethylamino)methyl]-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

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

The canonical SMILES for (2R,3S)-2-[(dimethylamino)methyl]-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C)Oc2ncc(-c3ccccc3F)cc2C1=O.

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

The InChIKey is BAHHXHYBMMJGFL-MDOVXXIYSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-14-11-26(15(2)13-27)22(28)18-9-16(17-7-5-6-8-19(17)23)10-24-21(18)29-20(14)12-25(3)4/h5-10,14-15,20,27H,11-13H2,1-4H3/t14-,15+,20-/m0/s1.

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

(2R,3S)-2-[(dimethylamino)methyl]-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 401.48 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[(dimethylamino)methyl]-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 54622191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).