Methyl 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2-oxo-1,3-oxazolidin-3-yl)isoquinoline-3-carboxylate

C₂₈H₂₅F₂N₅O₄ — CID 156895123

About Methyl 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2-oxo-1,3-oxazolidin-3-yl)isoquinoline-3-carboxylate

Methyl 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2-oxo-1,3-oxazolidin-3-yl)isoquinoline-3-carboxylate (PubChem CID 156895123) has the molecular formula C₂₈H₂₅F₂N₅O₄ and a molecular weight of 533.54 g/mol. Its IUPAC name is methyl 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2-oxo-1,3-oxazolidin-3-yl)isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: Methyl 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2-oxo-1,3-oxazolidin-3-yl)isoquinoline-3-carboxylate
• PubChem CID: 156895123
• Molecular Formula: C₂₈H₂₅F₂N₅O₄
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.19
• IUPAC Name: methyl 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2-oxo-1,3-oxazolidin-3-yl)isoquinoline-3-carboxylate
• SMILES: COC(=O)c1cc2ccc(N3CCOC3=O)cc2c(N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)n1
• InChI: InChI=1S/C28H25F2N5O4/c1-33-15-18(14-31-33)20-10-17-4-3-7-35(24(17)13-22(20)25(29)30)26-21-12-19(34-8-9-39-28(34)37)6-5-16(21)11-23(32-26)27(36)38-2/h5-6,10-15,25H,3-4,7-9H2,1-2H3
• InChIKey: ADFLSFSTTLDWME-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 89.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Methyl 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2-oxo-1,3-oxazolidin-3-yl)isoquinoline-3-carboxylate?

The IUPAC name of Methyl 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2-oxo-1,3-oxazolidin-3-yl)isoquinoline-3-carboxylate (CID 156895123) is methyl 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2-oxo-1,3-oxazolidin-3-yl)isoquinoline-3-carboxylate.

What is the SMILES notation for Methyl 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2-oxo-1,3-oxazolidin-3-yl)isoquinoline-3-carboxylate?

The canonical SMILES for Methyl 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2-oxo-1,3-oxazolidin-3-yl)isoquinoline-3-carboxylate is COC(=O)c1cc2ccc(N3CCOC3=O)cc2c(N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)n1.

What is the InChIKey of Methyl 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2-oxo-1,3-oxazolidin-3-yl)isoquinoline-3-carboxylate?

The InChIKey is ADFLSFSTTLDWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O4/c1-33-15-18(14-31-33)20-10-17-4-3-7-35(24(17)13-22(20)25(29)30)26-21-12-19(34-8-9-39-28(34)37)6-5-16(21)11-23(32-26)27(36)38-2/h5-6,10-15,25H,3-4,7-9H2,1-2H3.

What are the key properties of Methyl 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2-oxo-1,3-oxazolidin-3-yl)isoquinoline-3-carboxylate?

Methyl 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2-oxo-1,3-oxazolidin-3-yl)isoquinoline-3-carboxylate has a molecular weight of 533.54 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 1-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-7-(2-oxo-1,3-oxazolidin-3-yl)isoquinoline-3-carboxylate is sourced from PubChem (CID 156895123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156895123 — identifiers, structure, computed properties (public domain)

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