benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[[(3S)-oxolan-3-yl]carbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C28H28FN3O5 — CID 167526474

About benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[[(3S)-oxolan-3-yl]carbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[[(3S)-oxolan-3-yl]carbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 167526474) has the molecular formula C28H28FN3O5 and a molecular weight of 505.55 g/mol. Its IUPAC name is benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[[(3S)-oxolan-3-yl]carbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[[(3S)-oxolan-3-yl]carbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 167526474
• Molecular Formula: C28H28FN3O5
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.20
• IUPAC Name: benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[[(3S)-oxolan-3-yl]carbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: C[C@H]1COc2nc(C(=O)N[C@H]3CCOC3)c(Cc3ccc(F)cc3)cc2N1C(=O)OCc1ccccc1
• InChI: InChI=1S/C28H28FN3O5/c1-18-15-36-27-24(32(18)28(34)37-16-20-5-3-2-4-6-20)14-21(13-19-7-9-22(29)10-8-19)25(31-27)26(33)30-23-11-12-35-17-23/h2-10,14,18,23H,11-13,15-17H2,1H3,(H,30,33)/t18-,23-/m0/s1
• InChIKey: GGYPWSGGKKAVID-MBSDFSHPSA-N
• XLogP: 4.25
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[[(3S)-oxolan-3-yl]carbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The IUPAC name of benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[[(3S)-oxolan-3-yl]carbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 167526474) is benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[[(3S)-oxolan-3-yl]carbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[[(3S)-oxolan-3-yl]carbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The canonical SMILES for benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[[(3S)-oxolan-3-yl]carbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is C[C@H]1COc2nc(C(=O)N[C@H]3CCOC3)c(Cc3ccc(F)cc3)cc2N1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[[(3S)-oxolan-3-yl]carbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The InChIKey is GGYPWSGGKKAVID-MBSDFSHPSA-N. The full InChI is InChI=1S/C28H28FN3O5/c1-18-15-36-27-24(32(18)28(34)37-16-20-5-3-2-4-6-20)14-21(13-19-7-9-22(29)10-8-19)25(31-27)26(33)30-23-11-12-35-17-23/h2-10,14,18,23H,11-13,15-17H2,1H3,(H,30,33)/t18-,23-/m0/s1.

What are the key properties of benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[[(3S)-oxolan-3-yl]carbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[[(3S)-oxolan-3-yl]carbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 505.55 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[[(3S)-oxolan-3-yl]carbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 167526474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).