methyl 3-[(5S)-3-[4-[6-(1-carbamoyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;methyl 3-[(5S)-3-[4-[6-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;hydrochloride

C43H46ClF2N11O9 — CID 159148045

About methyl 3-[(5S)-3-[4-[6-(1-carbamoyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;methyl 3-[(5S)-3-[4-[6-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;hydrochloride

methyl 3-[(5S)-3-[4-[6-(1-carbamoyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;methyl 3-[(5S)-3-[4-[6-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;hydrochloride (PubChem CID 159148045) has the molecular formula C43H46ClF2N11O9 and a molecular weight of 934.36 g/mol. Its IUPAC name is methyl 3-[(5S)-3-[4-[6-(1-carbamoyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;methyl 3-[(5S)-3-[4-[6-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;hydrochloride.

Molecular Properties

• Compound Name: methyl 3-[(5S)-3-[4-[6-(1-carbamoyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;methyl 3-[(5S)-3-[4-[6-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;hydrochloride
• PubChem CID: 159148045
• Molecular Formula: C43H46ClF2N11O9
• Molecular Weight: 934.36 g/mol
• Exact Mass: 933.31
• IUPAC Name: methyl 3-[(5S)-3-[4-[6-(1-carbamoyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;methyl 3-[(5S)-3-[4-[6-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;hydrochloride
• SMILES: COC(=O)CC[C@H]1CN(c2ccc(-c3ccc(N4C=NN(C(N)=O)CC4)nc3)c(F)c2)C(=O)O1.COC(=O)CC[C@H]1CN(c2ccc(-c3ccc(N4C=NNCC4)nc3)c(F)c2)C(=O)O1.Cl
• InChI: InChI=1S/C22H23FN6O5.C21H22FN5O4.ClH/c1-33-20(30)7-4-16-12-28(22(32)34-16)15-3-5-17(18(23)10-15)14-2-6-19(25-11-14)27-8-9-29(21(24)31)26-13-27;1-30-20(28)7-4-16-12-27(21(29)31-16)15-3-5-17(18(22)10-15)14-2-6-19(23-11-14)26-9-8-24-25-13-26;/h2-3,5-6,10-11,13,16H,4,7-9,12H2,1H3,(H2,24,31);2-3,5-6,10-11,13,16,24H,4,7-9,12H2,1H3;1H/t2*16-;/m00./s1
• InChIKey: PWXUXWDJTIAQGQ-WUBQCMAVSA-N
• XLogP: 5.25
• TPSA: 227.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.36
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5S)-3-[4-[6-(1-carbamoyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;methyl 3-[(5S)-3-[4-[6-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;hydrochloride?

The IUPAC name of methyl 3-[(5S)-3-[4-[6-(1-carbamoyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;methyl 3-[(5S)-3-[4-[6-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;hydrochloride (CID 159148045) is methyl 3-[(5S)-3-[4-[6-(1-carbamoyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;methyl 3-[(5S)-3-[4-[6-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;hydrochloride.

What is the SMILES notation for methyl 3-[(5S)-3-[4-[6-(1-carbamoyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;methyl 3-[(5S)-3-[4-[6-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;hydrochloride?

The canonical SMILES for methyl 3-[(5S)-3-[4-[6-(1-carbamoyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;methyl 3-[(5S)-3-[4-[6-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;hydrochloride is COC(=O)CC[C@H]1CN(c2ccc(-c3ccc(N4C=NN(C(N)=O)CC4)nc3)c(F)c2)C(=O)O1.COC(=O)CC[C@H]1CN(c2ccc(-c3ccc(N4C=NNCC4)nc3)c(F)c2)C(=O)O1.Cl.

What is the InChIKey of methyl 3-[(5S)-3-[4-[6-(1-carbamoyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;methyl 3-[(5S)-3-[4-[6-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;hydrochloride?

The InChIKey is PWXUXWDJTIAQGQ-WUBQCMAVSA-N. The full InChI is InChI=1S/C22H23FN6O5.C21H22FN5O4.ClH/c1-33-20(30)7-4-16-12-28(22(32)34-16)15-3-5-17(18(23)10-15)14-2-6-19(25-11-14)27-8-9-29(21(24)31)26-13-27;1-30-20(28)7-4-16-12-27(21(29)31-16)15-3-5-17(18(22)10-15)14-2-6-19(23-11-14)26-9-8-24-25-13-26;/h2-3,5-6,10-11,13,16H,4,7-9,12H2,1H3,(H2,24,31);2-3,5-6,10-11,13,16,24H,4,7-9,12H2,1H3;1H/t2*16-;/m00./s1.

What are the key properties of methyl 3-[(5S)-3-[4-[6-(1-carbamoyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;methyl 3-[(5S)-3-[4-[6-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;hydrochloride?

methyl 3-[(5S)-3-[4-[6-(1-carbamoyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;methyl 3-[(5S)-3-[4-[6-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;hydrochloride has a molecular weight of 934.36 g/mol, XLogP of 5.25, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(5S)-3-[4-[6-(1-carbamoyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;methyl 3-[(5S)-3-[4-[6-(5,6-dihydro-1H-1,2,4-triazin-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate;hydrochloride is sourced from PubChem (CID 159148045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).