3-(2-chloro-4-fluorophenyl)-1-[(5S,8S)-5-fluoro-8-methoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one

C₁₉H₁₈ClF₂NO₂ — CID 159218444

About 3-(2-chloro-4-fluorophenyl)-1-[(5S,8S)-5-fluoro-8-methoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one

3-(2-chloro-4-fluorophenyl)-1-[(5S,8S)-5-fluoro-8-methoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one (PubChem CID 159218444) has the molecular formula C₁₉H₁₈ClF₂NO₂ and a molecular weight of 365.81 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-1-[(5S,8S)-5-fluoro-8-methoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(2-chloro-4-fluorophenyl)-1-[(5S,8S)-5-fluoro-8-methoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
• PubChem CID: 159218444
• Molecular Formula: C₁₉H₁₈ClF₂NO₂
• Molecular Weight: 365.81 g/mol
• Exact Mass: 365.10
• IUPAC Name: 3-(2-chloro-4-fluorophenyl)-1-[(5S,8S)-5-fluoro-8-methoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
• SMILES: CO[C@H]1CC[C@@](F)(C(=O)CCc2ccc(F)cc2Cl)c2cccnc21
• InChI: InChI=1S/C19H18ClF2NO2/c1-25-16-8-9-19(22,14-3-2-10-23-18(14)16)17(24)7-5-12-4-6-13(21)11-15(12)20/h2-4,6,10-11,16H,5,7-9H2,1H3/t16-,19-/m0/s1
• InChIKey: KRJKBPIWKDGFTD-LPHOPBHVSA-N
• XLogP: 4.72
• TPSA: 39.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.81
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-1-[(5S,8S)-5-fluoro-8-methoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one?

The IUPAC name of 3-(2-chloro-4-fluorophenyl)-1-[(5S,8S)-5-fluoro-8-methoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one (CID 159218444) is 3-(2-chloro-4-fluorophenyl)-1-[(5S,8S)-5-fluoro-8-methoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one.

What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-1-[(5S,8S)-5-fluoro-8-methoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one?

The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-1-[(5S,8S)-5-fluoro-8-methoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one is CO[C@H]1CC[C@@](F)(C(=O)CCc2ccc(F)cc2Cl)c2cccnc21.

What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-1-[(5S,8S)-5-fluoro-8-methoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one?

The InChIKey is KRJKBPIWKDGFTD-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H18ClF2NO2/c1-25-16-8-9-19(22,14-3-2-10-23-18(14)16)17(24)7-5-12-4-6-13(21)11-15(12)20/h2-4,6,10-11,16H,5,7-9H2,1H3/t16-,19-/m0/s1.

What are the key properties of 3-(2-chloro-4-fluorophenyl)-1-[(5S,8S)-5-fluoro-8-methoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one?

3-(2-chloro-4-fluorophenyl)-1-[(5S,8S)-5-fluoro-8-methoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one has a molecular weight of 365.81 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-4-fluorophenyl)-1-[(5S,8S)-5-fluoro-8-methoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one is sourced from PubChem (CID 159218444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159218444 — identifiers, structure, computed properties (public domain)

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