(5R)-3-[3,5-difluoro-4-[8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

C24H30F2N8O5 — CID 123254962

About (5R)-3-[3,5-difluoro-4-[8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

(5R)-3-[3,5-difluoro-4-[8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 123254962) has the molecular formula C24H30F2N8O5 and a molecular weight of 548.55 g/mol. Its IUPAC name is (5R)-3-[3,5-difluoro-4-[8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5R)-3-[3,5-difluoro-4-[8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
• PubChem CID: 123254962
• Molecular Formula: C24H30F2N8O5
• Molecular Weight: 548.55 g/mol
• Exact Mass: 548.23
• IUPAC Name: (5R)-3-[3,5-difluoro-4-[8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
• SMILES: CC(C)(C)OC(O)Nc1cn2n(c1=O)CCN(c1c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc1F)CC2
• InChI: InChI=1S/C24H30F2N8O5/c1-24(2,3)39-22(36)28-19-14-32-8-6-30(7-9-34(32)21(19)35)20-17(25)10-15(11-18(20)26)33-13-16(38-23(33)37)12-31-5-4-27-29-31/h4-5,10-11,14,16,22,28,36H,6-9,12-13H2,1-3H3/t16-,22?/m0/s1
• InChIKey: SNZVOXUAXMJSPB-CISYCMJJSA-N
• XLogP: 1.57
• TPSA: 131.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.55
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3,5-difluoro-4-[8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?

The IUPAC name of (5R)-3-[3,5-difluoro-4-[8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (CID 123254962) is (5R)-3-[3,5-difluoro-4-[8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.

What is the SMILES notation for (5R)-3-[3,5-difluoro-4-[8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?

The canonical SMILES for (5R)-3-[3,5-difluoro-4-[8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is CC(C)(C)OC(O)Nc1cn2n(c1=O)CCN(c1c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc1F)CC2.

What is the InChIKey of (5R)-3-[3,5-difluoro-4-[8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?

The InChIKey is SNZVOXUAXMJSPB-CISYCMJJSA-N. The full InChI is InChI=1S/C24H30F2N8O5/c1-24(2,3)39-22(36)28-19-14-32-8-6-30(7-9-34(32)21(19)35)20-17(25)10-15(11-18(20)26)33-13-16(38-23(33)37)12-31-5-4-27-29-31/h4-5,10-11,14,16,22,28,36H,6-9,12-13H2,1-3H3/t16-,22?/m0/s1.

What are the key properties of (5R)-3-[3,5-difluoro-4-[8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?

(5R)-3-[3,5-difluoro-4-[8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 548.55 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[3,5-difluoro-4-[8-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 123254962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).