methyl N-[[(5S)-3-[3,5-difluoro-4-[4-oxo-4-[2-(1,2,4-triazol-1-yl)phenoxy]-1,4λ5-azaphosphinan-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

C24H25F2N6O6P — CID 25005681

About methyl N-[[(5S)-3-[3,5-difluoro-4-[4-oxo-4-[2-(1,2,4-triazol-1-yl)phenoxy]-1,4λ5-azaphosphinan-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

methyl N-[[(5S)-3-[3,5-difluoro-4-[4-oxo-4-[2-(1,2,4-triazol-1-yl)phenoxy]-1,4λ5-azaphosphinan-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (PubChem CID 25005681) has the molecular formula C24H25F2N6O6P and a molecular weight of 562.47 g/mol. Its IUPAC name is methyl N-[[(5S)-3-[3,5-difluoro-4-[4-oxo-4-[2-(1,2,4-triazol-1-yl)phenoxy]-1,4λ5-azaphosphinan-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[[(5S)-3-[3,5-difluoro-4-[4-oxo-4-[2-(1,2,4-triazol-1-yl)phenoxy]-1,4λ5-azaphosphinan-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
• PubChem CID: 25005681
• Molecular Formula: C24H25F2N6O6P
• Molecular Weight: 562.47 g/mol
• Exact Mass: 562.15
• IUPAC Name: methyl N-[[(5S)-3-[3,5-difluoro-4-[4-oxo-4-[2-(1,2,4-triazol-1-yl)phenoxy]-1,4λ5-azaphosphinan-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
• SMILES: COC(=O)NC[C@H]1CN(c2cc(F)c(N3CCP(=O)(Oc4ccccc4-n4cncn4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C24H25F2N6O6P/c1-36-23(33)28-12-17-13-31(24(34)37-17)16-10-18(25)22(19(26)11-16)30-6-8-39(35,9-7-30)38-21-5-3-2-4-20(21)32-15-27-14-29-32/h2-5,10-11,14-15,17H,6-9,12-13H2,1H3,(H,28,33)/t17-/m0/s1
• InChIKey: QOUCNQKLFIQCIH-KRWDZBQOSA-N
• XLogP: 3.40
• TPSA: 128.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.47
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(5S)-3-[3,5-difluoro-4-[4-oxo-4-[2-(1,2,4-triazol-1-yl)phenoxy]-1,4λ5-azaphosphinan-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?

The IUPAC name of methyl N-[[(5S)-3-[3,5-difluoro-4-[4-oxo-4-[2-(1,2,4-triazol-1-yl)phenoxy]-1,4λ5-azaphosphinan-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (CID 25005681) is methyl N-[[(5S)-3-[3,5-difluoro-4-[4-oxo-4-[2-(1,2,4-triazol-1-yl)phenoxy]-1,4λ5-azaphosphinan-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

What is the SMILES notation for methyl N-[[(5S)-3-[3,5-difluoro-4-[4-oxo-4-[2-(1,2,4-triazol-1-yl)phenoxy]-1,4λ5-azaphosphinan-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?

The canonical SMILES for methyl N-[[(5S)-3-[3,5-difluoro-4-[4-oxo-4-[2-(1,2,4-triazol-1-yl)phenoxy]-1,4λ5-azaphosphinan-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is COC(=O)NC[C@H]1CN(c2cc(F)c(N3CCP(=O)(Oc4ccccc4-n4cncn4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of methyl N-[[(5S)-3-[3,5-difluoro-4-[4-oxo-4-[2-(1,2,4-triazol-1-yl)phenoxy]-1,4λ5-azaphosphinan-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?

The InChIKey is QOUCNQKLFIQCIH-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25F2N6O6P/c1-36-23(33)28-12-17-13-31(24(34)37-17)16-10-18(25)22(19(26)11-16)30-6-8-39(35,9-7-30)38-21-5-3-2-4-20(21)32-15-27-14-29-32/h2-5,10-11,14-15,17H,6-9,12-13H2,1H3,(H,28,33)/t17-/m0/s1.

What are the key properties of methyl N-[[(5S)-3-[3,5-difluoro-4-[4-oxo-4-[2-(1,2,4-triazol-1-yl)phenoxy]-1,4λ5-azaphosphinan-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?

methyl N-[[(5S)-3-[3,5-difluoro-4-[4-oxo-4-[2-(1,2,4-triazol-1-yl)phenoxy]-1,4λ5-azaphosphinan-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate has a molecular weight of 562.47 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[(5S)-3-[3,5-difluoro-4-[4-oxo-4-[2-(1,2,4-triazol-1-yl)phenoxy]-1,4λ5-azaphosphinan-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is sourced from PubChem (CID 25005681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).