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

IUPAC3-(2-chloro-4-fluorophenyl)-1-[(5S,8S)-5-fluoro-8-methoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
SMILESCO[C@H]1CC[C@@](F)(C(=O)CCc2ccc(F)cc2Cl)c2cccnc21
InChIInChI=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
InChIKeyKRJKBPIWKDGFTD-LPHOPBHVSA-N
MW365.81 g/mol
LogP4.72
Rot. Bonds5

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 Name3-(2-chloro-4-fluorophenyl)-1-[(5S,8S)-5-fluoro-8-methoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
PubChem CID159218444
Molecular FormulaC19H18ClF2NO2
Molecular Weight365.81 g/mol
Exact Mass365.10
IUPAC Name3-(2-chloro-4-fluorophenyl)-1-[(5S,8S)-5-fluoro-8-methoxy-7,8-dihydro-6H-quinolin-5-yl]propan-1-one
SMILESCO[C@H]1CC[C@@](F)(C(=O)CCc2ccc(F)cc2Cl)c2cccnc21
InChIInChI=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
InChIKeyKRJKBPIWKDGFTD-LPHOPBHVSA-N
XLogP4.72
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.81
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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).