pyridin-3-yl 5-[2,6-difluoro-4-[(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepane-1-carboxylate

C23H23F2N7O5 — CID 59531598

IUPACpyridin-3-yl 5-[2,6-difluoro-4-[(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepane-1-carboxylate
SMILESO=C(Oc1cccnc1)N1CCN(c2c(F)cc(N3C[C@H](CNc4ccon4)OC3=O)cc2F)CCN1
InChIInChI=1S/C23H23F2N7O5/c24-18-10-15(31-14-17(37-22(31)33)13-27-20-3-9-35-29-20)11-19(25)21(18)30-6-5-28-32(8-7-30)23(34)36-16-2-1-4-26-12-16/h1-4,9-12,17,28H,5-8,13-14H2,(H,27,29)/t17-/m0/s1
InChIKeyHCTQNFHWEWVYAL-KRWDZBQOSA-N
MW515.48 g/mol
LogP2.61
Rot. Bonds6

About pyridin-3-yl 5-[2,6-difluoro-4-[(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepane-1-carboxylate

pyridin-3-yl 5-[2,6-difluoro-4-[(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepane-1-carboxylate (PubChem CID 59531598) has the molecular formula C23H23F2N7O5 and a molecular weight of 515.48 g/mol. Its IUPAC name is pyridin-3-yl 5-[2,6-difluoro-4-[(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepane-1-carboxylate.

Molecular Properties

Compound Namepyridin-3-yl 5-[2,6-difluoro-4-[(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepane-1-carboxylate
PubChem CID59531598
Molecular FormulaC23H23F2N7O5
Molecular Weight515.48 g/mol
Exact Mass515.17
IUPAC Namepyridin-3-yl 5-[2,6-difluoro-4-[(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepane-1-carboxylate
SMILESO=C(Oc1cccnc1)N1CCN(c2c(F)cc(N3C[C@H](CNc4ccon4)OC3=O)cc2F)CCN1
InChIInChI=1S/C23H23F2N7O5/c24-18-10-15(31-14-17(37-22(31)33)13-27-20-3-9-35-29-20)11-19(25)21(18)30-6-5-28-32(8-7-30)23(34)36-16-2-1-4-26-12-16/h1-4,9-12,17,28H,5-8,13-14H2,(H,27,29)/t17-/m0/s1
InChIKeyHCTQNFHWEWVYAL-KRWDZBQOSA-N
XLogP2.61
TPSA125.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze pyridin-3-yl 5-[2,6-difluoro-4-[(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 5-[2,6-difluoro-4-[(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepane-1-carboxylate?
The IUPAC name of pyridin-3-yl 5-[2,6-difluoro-4-[(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepane-1-carboxylate (CID 59531598) is pyridin-3-yl 5-[2,6-difluoro-4-[(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepane-1-carboxylate.
What is the SMILES notation for pyridin-3-yl 5-[2,6-difluoro-4-[(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepane-1-carboxylate?
The canonical SMILES for pyridin-3-yl 5-[2,6-difluoro-4-[(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepane-1-carboxylate is O=C(Oc1cccnc1)N1CCN(c2c(F)cc(N3C[C@H](CNc4ccon4)OC3=O)cc2F)CCN1.
What is the InChIKey of pyridin-3-yl 5-[2,6-difluoro-4-[(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepane-1-carboxylate?
The InChIKey is HCTQNFHWEWVYAL-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23F2N7O5/c24-18-10-15(31-14-17(37-22(31)33)13-27-20-3-9-35-29-20)11-19(25)21(18)30-6-5-28-32(8-7-30)23(34)36-16-2-1-4-26-12-16/h1-4,9-12,17,28H,5-8,13-14H2,(H,27,29)/t17-/m0/s1.
What are the key properties of pyridin-3-yl 5-[2,6-difluoro-4-[(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepane-1-carboxylate?
pyridin-3-yl 5-[2,6-difluoro-4-[(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepane-1-carboxylate has a molecular weight of 515.48 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 5-[2,6-difluoro-4-[(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-triazepane-1-carboxylate is sourced from PubChem (CID 59531598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).