(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,3-oxazinan-2-one

C27H24F3N5O2 — CID 58109120

About (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,3-oxazinan-2-one

(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,3-oxazinan-2-one (PubChem CID 58109120) has the molecular formula C27H24F3N5O2 and a molecular weight of 507.52 g/mol. Its IUPAC name is (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,3-oxazinan-2-one
• PubChem CID: 58109120
• Molecular Formula: C27H24F3N5O2
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.19
• IUPAC Name: (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,3-oxazinan-2-one
• SMILES: C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCc2nn[nH]n2)(c2ccc(F)cc2)OC1=O
• InChI: InChI=1S/C27H24F3N5O2/c1-17(18-2-4-19(5-3-18)23-11-10-22(29)16-24(23)30)35-15-14-27(37-26(35)36,13-12-25-31-33-34-32-25)20-6-8-21(28)9-7-20/h2-11,16-17H,12-15H2,1H3,(H,31,32,33,34)/t17-,27+/m0/s1
• InChIKey: HMGUNNURUKBIDA-CBZJRKILSA-N
• XLogP: 5.72
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,3-oxazinan-2-one?

The IUPAC name of (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,3-oxazinan-2-one (CID 58109120) is (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,3-oxazinan-2-one.

What is the SMILES notation for (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,3-oxazinan-2-one?

The canonical SMILES for (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCc2nn[nH]n2)(c2ccc(F)cc2)OC1=O.

What is the InChIKey of (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,3-oxazinan-2-one?

The InChIKey is HMGUNNURUKBIDA-CBZJRKILSA-N. The full InChI is InChI=1S/C27H24F3N5O2/c1-17(18-2-4-19(5-3-18)23-11-10-22(29)16-24(23)30)35-15-14-27(37-26(35)36,13-12-25-31-33-34-32-25)20-6-8-21(28)9-7-20/h2-11,16-17H,12-15H2,1H3,(H,31,32,33,34)/t17-,27+/m0/s1.

What are the key properties of (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,3-oxazinan-2-one?

(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,3-oxazinan-2-one has a molecular weight of 507.52 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 58109120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).